- Joint appointment, Department of Physics and Astronomy (2025–present)
Corey Oses
Materials Science and Engineering, Johns Hopkins University
Physics and Astronomy (joint), Johns Hopkins University
The search for high-entropy fuel-cell catalysts using disorder descriptorsNano Futures 2025
High entropy powering green energy: hydrogen, batteries, electronics, and catalysisnpj Computational Materials 2025
Beyond the four core effects: revisiting thermoelectrics with a high-entropy designMaterials Horizons 2025
Atomic Ordering-Induced Ensemble Variation in Alloys Governs Electrocatalyst On/Off StatesJournal of the American Chemical Society 2024
Fermi energy engineering of enhanced plasticity in high-entropy carbidesActa Materialia 2024
Materials Design for HypersonicsNature Communications 2024
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchangeDigital Discovery 2024
Disordered enthalpy-entropy descriptor for high-entropy ceramics discoveryNature 2024
Influence of Processing on the Microstructural Evolution and Multiscale Hardness in Titanium Carbonitrides (TiCN) Produced via Field Assisted Sintering TechnologyMaterialia 2023
aflow++: a C++ framework for autonomous materials designComputational Materials Science 2023
Work Experience
Education
Department: Mechanical Engineering and Materials Science
Thesis: Machine learning, phase stability, and disorder with the Automatic Flow Framework for Materials Discovery
DukeSpace: link
Department: Applied and Engineering Physics
Thesis: Plume Propagation Simulation for Pulsed Laser Deposition
Honors and Awards
- Published in the past two years and received enough citations in July/August 2021 to place it in the top 0.1% of papers in the academic field of Materials Science
Journal Publications
† contributed equally * corresponding2026
APL Machine Learning
Structural benchmarks overlook density-of-states errors in machine-learned interatomic potentials
APL Mach. Learn. in press (2026)
Authors: S.-Y. Tseng, G. Han, T. Li, X. Xu, J. Hu, G. Qiu & C. Oses*
DOI: 10.1063/5.0339982.BibTeX
@article{tseng2026structural,
author = {Tseng, Shao-Yu and Han, Guangshuai and Li, Tianhao and Xu, Xiao and Hu, Jiayue and Qiu, Gengyao and Oses, Corey},
title = {Structural benchmarks overlook density-of-states errors in machine-learned interatomic potentials},
journal = {APL Machine Learning},
volume = {4},
year = {2026},
doi = {10.1063/5.0339982}
}Precision Chemistry
Stabilizing Iodine in Pyrochlore: Toward New Nuclear Waste Forms
Precis. Chem. 4(8), 1211–1224 (2026)
Authors: X. Xu, G. Han, T. Li, J. Hu, G. Qiu, S.-Y. Tseng, G. H. Han, A. Dupuy, A. S. Hall & C. Oses*
DOI: 10.1021/prechem.5c00467. [PDF]BibTeX
@article{xu2026stabilizing,
author = {Xu, Xiao and Han, Guangshuai and Li, Tianhao and Hu, Jiayue and Qiu, Guotao and Tseng, Shao-Yu and Han, Gyeong~H. and Dupuy, Alexander and Hall, A.~Shoji and Oses, Corey},
title = {Stabilizing Iodine in Pyrochlore: Toward New Nuclear Waste Forms},
journal = {Precision Chemistry},
volume = {4},
number = {8},
pages = {1211--1224},
year = {2026},
doi = {10.1021/prechem.5c00467}
}2025
Nano Futures
The search for high-entropy fuel-cell catalysts using disorder descriptors
Nano Futures 9, 045001 (2025)
Authors: G. Han†, T. Li†, X. Xu, J. Lee, S. Sequeira, A. Ajith & C. Oses*
DOI: 10.1088/2399-1984/ae19b0. [PDF]BibTeX
@article{han2025search,
author = {Han, Guangshuai and Li, Tianhao and Xu, Xiao and Lee, Jaehyung and Sequeira, Sabrina and Ajith, Akshaya and Oses, Corey},
title = {The search for high-entropy fuel-cell catalysts using disorder descriptors},
journal = {Nano Futures},
volume = {9},
pages = {045001},
year = {2025},
doi = {10.1088/2399-1984/ae19b0}
}Materials Horizons
Beyond the four core effects: revisiting thermoelectrics with a high-entropy design
Mater. Horiz. 12(16), 5946–5956 (2025)
Authors: C. Oses*, T. Li, X. Xu, G. Han, G. Qiu & J. R. Owens
BibTeX
@article{oses2025four,
author = {Oses, Corey and Li, Tianhao and Xu, Xiao and Han, Guangshuai and Qiu, Guotao and Owens, Jonathan~R.},
title = {Beyond the four core effects: revisiting thermoelectrics with a high-entropy design},
journal = {Materials Horizons},
volume = {12},
number = {16},
pages = {5946--5956},
year = {2025},
doi = {10.1039/D5MH00356C}
}npj Computational Materials
High entropy powering green energy: hydrogen, batteries, electronics, and catalysis
npj Comput. Mater. 11, 145 (2025)
Authors: G. Qiu, T. Li, X. Xu, Y. Liu, M. Niyogi, K. Cariaga & C. Oses*
DOI: 10.1038/s41524-025-01594-6. [PDF]BibTeX
@article{qiu2025high,
author = {Qiu, Guotao and Li, Tianhao and Xu, Xiao and Liu, Yuxiang and Niyogi, Maya and Cariaga, Katie and Oses, Corey},
title = {High entropy powering green energy: hydrogen, batteries, electronics, and catalysis},
journal = {npj Computational Materials},
volume = {11},
pages = {145},
year = {2025},
doi = {10.1038/s41524-025-01594-6}
}2024
Journal of the American Chemical Society
Atomic Ordering-Induced Ensemble Variation in Alloys Governs Electrocatalyst On/Off States
J. Am. Chem. Soc. 147(1), 510–518 (2024)
Authors: T. Gong, G. Qiu, M.-R. He, O. V. Safonova, W.-C. Yang, D. Raciti, C. Oses & A. S. Hall
DOI: 10.1021/jacs.4c11753.BibTeX
@article{gong2024atomic,
author = {Gong, Tianyao and Qiu, Guotao and He, Mo-Rigen and Safonova, Olga~V. and Yang, Wei-Chang and Raciti, David and Oses, Corey and Hall, A.~Shoji},
title = {Atomic Ordering-Induced Ensemble Variation in Alloys Governs Electrocatalyst On/Off States},
journal = {Journal of the American Chemical Society},
volume = {147},
number = {1},
pages = {510--518},
year = {2024},
doi = {10.1021/jacs.4c11753}
}Acta Materialia
Fermi energy engineering of enhanced plasticity in high-entropy carbides
Acta Mater. 276, 120117 (2024)
Authors: K. S. Vecchio, S. Curtarolo, K. Kaufmann, T. J. Harrington, C. Oses & C. Toher
DOI: 10.1016/j.actamat.2024.120117. [PDF]BibTeX
@article{vecchio2024fermi,
author = {Vecchio, Kenneth~S. and Curtarolo, Stefano and Kaufmann, Kevin and Harrington, Tyler~J. and Oses, Corey and Toher, Cormac},
title = {Fermi energy engineering of enhanced plasticity in high-entropy carbides},
journal = {Acta Materialia},
volume = {276},
pages = {120117},
year = {2024},
doi = {10.1016/j.actamat.2024.120117}
}Digital Discovery
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Digit. Discov. 3, 1509–1533 (2024)
Authors: M. L. Evans, J. Bergsma, A. Merkys, C. W. Andersen, O. B. Andersson, D. Beltrán, E. Blokhin, T. M. Boland, R. Castañeda Balderas, K. Choudhary, A. Díaz Díaz, R. Domínguez García, H. Eckert, K. Eimre, M. E. Fuentes-Montero, A. M. Krajewski, J. J. Mortensen, J. M. Nápoles-Duarte, J. Pietryga, J. Qi, F. d. J. Trejo Carrillo, A. Vaitkus, J. Yu, A. C. Zettel, P. Baptista de Castro, J. Carlsson, T. F. T. Cerqueira, S. Divilov, H. Hajiyani, F. Hanke, K. Jose, C. Oses, J. Riebesell, J. Schmidt, D. Winston, C. Xie, X. Yang, S. Bonella, S. Botti, S. Curtarolo, C. Draxl, L. E. Fuentes Cobas, A. Hospital, Z.-K. Liu, M. A. L. Marques, N. Marzari, A. J. Morris, S. P. Ong, M. Orozco, K. A. Persson, K. S. Thygesen, C. Wolverton, M. Scheidgen, C. Toher, G. J. Conduit, G. Pizzi, S. Gražulis, G.-M. Rignanese & R. Armiento
DOI: 10.1039/D4DD00039K. [PDF]BibTeX
@article{evans2024developments,
author = {Evans, Matthew~L. and Bergsma, Johan and Merkys, Andrius and Andersen, Casper~W. and Andersson, Oskar~B. and Beltr{\'{a}}n, Daniel and Blokhin, Evgeny and Boland, Tara~M. and {Casta\~{n}eda Balderas}, Rub{\'{e}}n and Choudhary, Kamal and {D{\'{i}}az D{\'{i}}az}, Alberto and {Dom{\'{i}}nguez Garc{\'{i}}a}, Rodrigo and Eckert, Hagen and Eimre, Kristjan and Fuentes-Montero, Maria~Elena and Krajewski, Adam~M. and Mortensen, Jens~J{\o}rgen and N{\'{a}}poles-Duarte, Jos{\'{e}}~Manuel and Pietryga, Jacob and Qi, Ji and {Trejo Carrillo}, Felipe~de~Jes{\'{u}}s and Vaitkus, Antanas and Yu, Jusong and Zettel, Adam~C. and {Baptista de Castro}, Pedro and Carlsson, Johan and Cerqueira, Tiago~F.~T. and Divilov, Simon and Hajiyani, Hamidreza and Hanke, Felix and Jose, Kevin and Oses, Corey and Riebesell, Janosh and Schmidt, Jonathan and Winston, Donald and Xie, Christen and Yang, Xiaoyu and Bonella, Sara and Botti, Silvana and Curtarolo, Stefano and Draxl, Claudia and {Fuentes Cobas}, Luis~Edmundo and Hospital, Adam and Liu, Zi-Kui and Marques, Miguel~A.~L. and Marzari, Nicola and Morris, Andrew~J. and Ong, Shyue~Ping and Orozco, Modesto and Persson, Kristin~A. and Thygesen, Kristian~S. and Wolverton, Chris and Scheidgen, Markus and Toher, Cormac and Conduit, Gareth~J. and Pizzi, Giovanni and Gra\v{z}ulis, Saulius and Rignanese, Gian-Marco and Armiento, Rickard},
title = {Developments and applications of the {OPTIMADE} {API} for materials discovery, design, and data exchange},
journal = {Digital Discovery},
volume = {3},
pages = {1509--1533},
year = {2024},
doi = {10.1039/D4DD00039K}
}Nature
Disordered enthalpy-entropy descriptor for high-entropy ceramics discovery
Nature 625, 66–73 (2024)
Authors: S. Divilov†, H. Eckert†, D. Hicks†, C. Oses†, C. Toher†, R. Friedrich, M. Esters, M. J. Mehl, A. C. Zettel, Y. Lederer, E. Zurek, J.-P. Maria, D. W. Brenner, X. Campilongo, S. Filipović, W. G. Fahrenholtz, C. J. Ryan, C. M. DeSalle, R. J. Crealese, D. E. Wolfe, A. Calzolari & S. Curtarolo
DOI: 10.1038/s41586-023-06786-y. [PDF]BibTeX
@article{divilov2024disordered,
author = {Divilov, Simon and Eckert, Hagen and Hicks, David and Oses, Corey and Toher, Cormac and Friedrich, Rico and Esters, Marco and Mehl, Michael~J. and Zettel, Adam~C. and Lederer, Yoav and Zurek, Eva and Maria, Jon-Paul and Brenner, Donald~W. and Campilongo, Xiomara and Filipovi{\'{c}}, Suzana and Fahrenholtz, William~G. and Ryan, Caillin~J. and DeSalle, Christopher~M. and Crealese, Ryan~J. and Wolfe, Douglas~E. and Calzolari, Arrigo and Curtarolo, Stefano},
title = {Disordered enthalpy-entropy descriptor for high-entropy ceramics discovery},
journal = {Nature},
volume = {625},
pages = {66--73},
year = {2024},
doi = {10.1038/s41586-023-06786-y}
}Nature Communications
Materials Design for Hypersonics
Nat. Commun. 15, 3328 (2024)
Authors: A. B. Peters, D. Zhang, S. Chen, C. Ott, C. Oses, S. Curtarolo, I. McCue, T. Pollock & S. E. Prameela
BibTeX
@article{peters2024materials,
author = {Peters, Adam~B. and Zhang, Dajie and Chen, Samuel and Ott, Catherine and Oses, Corey and Curtarolo, Stefano and McCue, Ian and Pollock, Tresa and Prameela, Suhas~Eswarappa},
title = {Materials Design for Hypersonics},
journal = {Nature Communications},
volume = {15},
pages = {3328},
year = {2024},
doi = {10.1038/s41467-024-46753-3}
}2023
Materialia
Influence of Processing on the Microstructural Evolution and Multiscale Hardness in Titanium Carbonitrides (TiCN) Produced via Field Assisted Sintering Technology
Materialia 27, 101682 (2023)
Authors: D. E. Wolfe, C. M. DeSalle, C. J. Ryan, R. E. Slapikas, R. T. Sweny, R. J. Crealese, P. A. Kolonin, S. P. Stepanoff, A. Haque, S. Divilov, H. Eckert, C. Oses, M. Esters, D. W. Brenner, W. G. Fahrenholtz, J.-P. Maria, C. Toher, E. Zurek & S. Curtarolo
DOI: 10.1016/j.mtla.2023.101682.BibTeX
@article{wolfe2023influence,
author = {Wolfe, Douglas~E. and DeSalle, Christopher~M. and Ryan, Caillin~J. and Slapikas, Robert~E. and Sweny, Ryan~T. and Crealese, Ryan~J. and Kolonin, Petr~A. and Stepanoff, Sergei~P. and Haque, Aman and Divilov, Simon and Eckert, Hagen and Oses, Corey and Esters, Marco and Brenner, Donald~W. and Fahrenholtz, William~G. and Maria, Jon-Paul and Toher, Cormac and Zurek, Eva and Curtarolo, Stefano},
title = {Influence of Processing on the Microstructural Evolution and Multiscale Hardness in Titanium Carbonitrides ({TiCN}) Produced via Field Assisted Sintering Technology},
journal = {Materialia},
volume = {27},
pages = {101682},
year = {2023},
doi = {10.1016/j.mtla.2023.101682}
}Computational Materials Science
aflow++: a C++ framework for autonomous materials design
Comput. Mater. Sci. 217, 111889 (2023)
Authors: C. Oses, M. Esters, D. Hicks, S. Divilov, H. Eckert, R. Friedrich, M. J. Mehl, A. Smolyanyuk, X. Campilongo, A. van de Walle, J. Schroers, A. G. Kusne, I. Takeuchi, E. Zurek, M. Buongiorno Nardelli, M. Fornari, Y. Lederer, O. Levy, C. Toher & S. Curtarolo
BibTeX
@article{oses2023aflow,
author = {Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael~J. and Smolyanyuk, Andriy and Campilongo, Xiomara and van de Walle, Axel and Schroers, Jan and Kusne, Aaron~Gilad and Takeuchi, Ichiro and Zurek, Eva and {Buongiorno Nardelli}, Marco and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano},
title = {aflow++: a {C++} framework for autonomous materials design},
journal = {Computational Materials Science},
volume = {217},
pages = {111889},
year = {2023},
doi = {10.1016/j.commatsci.2022.111889}
}Computational Materials Science
aflow.org: a web ecosystem of databases, software and tools
Comput. Mater. Sci. 216, 111808 (2023)
Authors: M. Esters, C. Oses, S. Divilov, H. Eckert, R. Friedrich, D. Hicks, M. J. Mehl, F. Rose, A. Smolyanyuk, A. Calzolari, X. Campilongo, C. Toher & S. Curtarolo
DOI: 10.1016/j.commatsci.2022.111808. [PDF]BibTeX
@article{esters2023afloworg,
author = {Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael~J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano},
title = {aflow.org: a web ecosystem of databases, software and tools},
journal = {Computational Materials Science},
volume = {216},
pages = {111808},
year = {2023},
doi = {10.1016/j.commatsci.2022.111808}
}Acta Materialia
QH-POCC: taming tiling entropy in thermal expansion calculations of disordered materials
Acta Mater. 245, 118594 (2023)
Authors: M. Esters†, A. Smolyanyuk†, C. Oses, D. Hicks, S. Divilov, H. Eckert, X. Campilongo, C. Toher & S. Curtarolo
DOI: 10.1016/j.actamat.2022.118594. [PDF]BibTeX
@article{esters2023qhpocc,
author = {Esters, Marco and Smolyanyuk, Andriy and Oses, Corey and Hicks, David and Divilov, Simon and Eckert, Hagen and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano},
title = {{QH-POCC}: taming tiling entropy in thermal expansion calculations of disordered materials},
journal = {Acta Materialia},
volume = {245},
pages = {118594},
year = {2023},
doi = {10.1016/j.actamat.2022.118594}
}2022
Nature Communications
Plasmonic high-entropy carbides
Nat. Commun. 13, 5993 (2022)
Authors: A. Calzolari, C. Oses, C. Toher, M. Esters, X. Campilongo, S. P. Stepanoff, D. E. Wolfe & S. Curtarolo
DOI: 10.1038/s41467-022-33497-1. [PDF]BibTeX
@article{calzolari2022plasmonic,
author = {Calzolari, Arrigo and Oses, Corey and Toher, Cormac and Esters, Marco and Campilongo, Xiomara and Stepanoff, Sergei~P. and Wolfe, Douglas~E. and Curtarolo, Stefano},
title = {Plasmonic high-entropy carbides},
journal = {Nature Communications},
volume = {13},
pages = {5993},
year = {2022},
doi = {10.1038/s41467-022-33497-1}
}Angewandte Chemie
The Microscopic Diamond Anvil Cell: Stabilization of Superhard, Superconducting Carbon Allotropes at Ambient Pressure
Angew. Chem. 61(32), e202205129 (2022)
Authors: X. Wang, D. M. Proserpio, C. Oses, C. Toher, S. Curtarolo & E. Zurek
DOI: 10.1002/anie.202205129.BibTeX
@article{wang2022microscopic,
author = {Wang, Xiaoyu and Proserpio, Davide~M. and Oses, Corey and Toher, Cormac and Curtarolo, Stefano and Zurek, Eva},
title = {The Microscopic Diamond Anvil Cell: Stabilization of Superhard, Superconducting Carbon Allotropes at Ambient Pressure},
journal = {Angewandte Chemie},
volume = {61},
number = {32},
pages = {e202205129},
year = {2022},
doi = {10.1002/anie.202205129}
}Electronic Structure
Roadmap on Machine Learning in Electronic Structure
Electron. Struct. 4(2), 023004 (2022)
Authors: H. J. Kulik, T. Hammerschmidt, J. Schmidt, S. Botti, M. A. L. Marques, M. Boley, M. Scheffler, M. Todorović, P. Rinke, C. Oses, A. Smolyanyuk, S. Curtarolo, A. Tkatchenko, A. P. Bartók, S. Manzhos, M. Ihara, T. Carrington, J. Behler, O. Isayev, M. Veit, A. Grisafi, J. Nigam, M. Ceriotti, K. T. Schütt, J. Westermayr, M. Gastegger, R. J. Maurer, B. Kalita, K. Burke, R. Nagai, R. Akashi, O. Sugino, J. Hermann, F. Noé, S. Pilati, C. Draxl, M. Kuban, S. Rigamonti, M. Scheidgen, M. Esters, D. Hicks, C. Toher, P. V. Balachandran, I. Tamblyn, S. Whitelam, C. Bellinger & L. M. Ghiringhelli
DOI: 10.1088/2516-1075/ac572f. [PDF]BibTeX
@article{kulik2022roadmap,
author = {Kulik, Heather~J. and Hammerschmidt, Thomas and Schmidt, Jonathan and Botti, Silvana and Marques, Miguel~A.~L. and Boley, Mario and Scheffler, Matthias and Todorovi\'{c}, Milica and Rinke, Patrick and Oses, Corey and Smolyanyuk, Andriy and Curtarolo, Stefano and Tkatchenko, Alexandre and Bart\'{o}k, Albert~P. and Manzhos, Sergei and Ihara, Manabu and Carrington, Tucker and Behler, J\"{o}rg and Isayev, Olexandr and Veit, Max and Grisafi, Andrea and Nigam, Jigyasa and Ceriotti, Michele and Sch\"{u}tt, Kristof~T. and Westermayr, Julia and Gastegger, Michael and Maurer, Reinhard~J. and Kalita, Bhupalee and Burke, Kieron and Nagai, Ryo and Akashi, Ryosuke and Sugino, Osamu and Hermann, Jan and No\'{e}, Frank and Pilati, Sebastiano and Draxl, Claudia and Kuban, Martin and Rigamonti, Santiago and Scheidgen, Markus and Esters, Marco and Hicks, David and Toher, Cormac and Balachandran, Prasanna~V. and Tamblyn, Isaac and Whitelam, Steven and Bellinger, Colin and Ghiringhelli, Luca~M.},
title = {Roadmap on Machine Learning in Electronic Structure},
journal = {Electronic Structure},
volume = {4},
number = {2},
pages = {023004},
year = {2022},
doi = {10.1088/2516-1075/ac572f}
}Frontiers in Physics
Physics in the Machine: Integrating Physical Knowledge in Autonomous Phase-Mapping
Front. Phys. 10, 815863 (2022)
Authors: A. G. Kusne, A. McDannald, B. DeCost, C. Oses, C. Toher, S. Curtarolo, A. Mehta & I. Takeuchi
DOI: 10.3389/fphy.2022.815863. [PDF]BibTeX
@article{kusne2022physics,
author = {Kusne, Aaron~Gilad and McDannald, Austin and DeCost, Brian and Oses, Corey and Toher, Cormac and Curtarolo, Stefano and Mehta, Apurva and Takeuchi, Ichiro},
title = {Physics in the Machine: Integrating Physical Knowledge in Autonomous Phase-Mapping},
journal = {Frontiers in Physics},
volume = {10},
pages = {815863},
year = {2022},
doi = {10.3389/fphy.2022.815863}
}MRS Bulletin
High-entropy ceramics: Propelling applications through disorder
MRS Bull. 47, 194–202 (2022)
Authors: C. Toher, C. Oses, M. Esters, D. Hicks, G. N. Kotsonis, C. M. Rost, D. W. Brenner, J.-P. Maria & S. Curtarolo
DOI: 10.1557/s43577-022-00281-x.BibTeX
@article{toher2022highentropy,
author = {Toher, Cormac and Oses, Corey and Esters, Marco and Hicks, David and Kotsonis, George~N. and Rost, Christina~M. and Brenner, Donald~W. and Maria, Jon-Paul and Curtarolo, Stefano},
title = {High-entropy ceramics: Propelling applications through disorder},
journal = {MRS Bulletin},
volume = {47},
pages = {194--202},
year = {2022},
doi = {10.1557/s43577-022-00281-x}
}2021
Nature Communications
Settling the matter of the role of vibrations in the stability of high-entropy carbides
Nat. Commun. 12, 5747 (2021)
Authors: M. Esters, C. Oses, D. Hicks, M. J. Mehl, M. Jahnátek, M. D. Hossain, J.-P. Maria, D. W. Brenner, C. Toher & S. Curtarolo
BibTeX
@article{esters2021settling,
author = {Esters, Marco and Oses, Corey and Hicks, David and Mehl, Michael~J. and Jahn\'{a}tek, Michal and Hossain, Mohammad~Delower and Maria, Jon-Paul and Brenner, Donald~W. and Toher, Cormac and Curtarolo, Stefano},
title = {Settling the matter of the role of vibrations in the stability of high-entropy carbides},
journal = {Nature Communications},
volume = {12},
pages = {5747},
year = {2021},
doi = {10.1038/s41467-021-25979-5}
}Advanced Materials
Entropy Landscaping of High-Entropy Carbides
Adv. Mater. 33(42), 2102904 (2021)
Authors: M. D. Hossain, T. Borman, C. Oses, M. Esters, C. Toher, L. Feng, A. Kumar, W. G. Fahrenholtz, S. Curtarolo, D. W. Brenner, J. M. LeBeau & J.-P. Maria
DOI: 10.1002/adma.202102904.BibTeX
@article{hossain2021entropy,
author = {Hossain, Mohammad~Delower and Borman, Trent and Oses, Corey and Esters, Marco and Toher, Cormac and Feng, Lun and Kumar, Abinash and Fahrenholtz, William~G. and Curtarolo, Stefano and Brenner, Donald~W. and LeBeau, James~M. and Maria, Jon-Paul},
title = {Entropy Landscaping of High-Entropy Carbides},
journal = {Advanced Materials},
volume = {33},
number = {42},
pages = {2102904},
year = {2021},
doi = {10.1002/adma.202102904}
}Scientific Data
OPTIMADE: an API for exchanging materials data
Sci. Data 8, 217 (2021)
Authors: C. W. Andersen†, R. Armiento†, E. Blokhin†, G. J. Conduit†, S. Dwaraknath†, M. L. Evans†, Á. Fekete†, A. Gopakumar†, S. Gražulis†, A. Merkys†, F. Mohamed†, C. Oses†, G. Pizzi†, G.-M. Rignanese†, M. Scheidgen†, L. Talirz†, C. Toher†, D. Winston†, R. Aversa, K. Choudhary, P. Colinet, S. Curtarolo, D. Di Stefano, C. Draxl, S. Er, M. Esters, M. Fornari, M. Giantomassi, M. Govoni, G. Hautier, V. Hegde, M. K. Horton, P. Huck, G. Huhs, J. Hummelshøj, A. Kariryaa, B. Kozinsky, S. Kumbhar, M. Liu, N. Marzari, A. J. Morris, A. Mostofi, K. A. Persson, G. Petretto, T. Purcell, F. Ricci, F. Rose, M. Scheffler, D. Speckhard, M. Uhrin, A. Vaitkus, P. Villars, D. Waroquiers, C. Wolverton, M. Wu & X. Yang
DOI: 10.1038/s41597-021-00974-z. [PDF]BibTeX
@article{andersen2021optimade,
author = {Andersen, Casper~W. and Armiento, Rickard and Blokhin, Evgeny and Conduit, Gareth~J. and Dwaraknath, Shyam and Evans, Matthew~L. and Fekete, \'{A}d\'{a}m and Gopakumar, Abhijith and Gra\v{z}ulis, Saulius and Merkys, Andrius and Mohamed, Fawzi and Oses, Corey and Pizzi, Giovanni and Rignanese, Gian-Marco and Scheidgen, Markus and Talirz, Leopold and Toher, Cormac and Winston, Donald and Aversa, Rossella and Choudhary, Kamal and Colinet, Pauline and Curtarolo, Stefano and {Di Stefano}, Davide and Draxl, Claudia and Er, Suleyman and Esters, Marco and Fornari, Marco and Giantomassi, Matteo and Govoni, Marco and Hautier, Geoffroy and Hegde, Vinay and Horton, Matthew~K. and Huck, Patrick and Huhs, Georg and Hummelsh{\o}j, Jens and Kariryaa, Ankit and Kozinsky, Boris and Kumbhar, Snehal and Liu, Mohan and Marzari, Nicola and Morris, Andrew~J. and Mostofi, Arash and Persson, Kristin~A. and Petretto, Guido and Purcell, Thomas and Ricci, Francesco and Rose, Frisco and Scheffler, Matthias and Speckhard, Daniel and Uhrin, Martin and Vaitkus, Antanas and Villars, Pierre and Waroquiers, David and Wolverton, Chris and Wu, Michael and Yang, Xiaoyu},
title = {{OPTIMADE}: an {API} for exchanging materials data},
journal = {Scientific Data},
volume = {8},
pages = {217},
year = {2021},
doi = {10.1038/s41597-021-00974-z}
}Physical Review Materials
Automated coordination corrected enthalpies with AFLOW-CCE
Phys. Rev. Mater. 5, 043803 (2021)
Authors: R. Friedrich, M. Esters, C. Oses, S. Ki, M. J. Brenner, D. Hicks, M. J. Mehl, C. Toher & S. Curtarolo
DOI: 10.1103/PhysRevMaterials.5.043803.BibTeX
@article{friedrich2021automated,
author = {Friedrich, Rico and Esters, Marco and Oses, Corey and Ki, Stuart and Brenner, Max~J. and Hicks, David and Mehl, Michael~J. and Toher, Cormac and Curtarolo, Stefano},
title = {Automated coordination corrected enthalpies with {AFLOW-CCE}},
journal = {Physical Review Materials},
volume = {5},
pages = {043803},
year = {2021},
doi = {10.1103/PhysRevMaterials.5.043803}
}Computational Materials Science
The AFLOW Library of Crystallographic Prototypes: Part 3
Comput. Mater. Sci. 199, 110450 (2021)
Authors: D. Hicks, M. J. Mehl, M. Esters, C. Oses, O. Levy, G. L. W. Hart, C. Toher & S. Curtarolo
DOI: 10.1016/j.commatsci.2021.110450.BibTeX
@article{hicks2021aflow,
author = {Hicks, David and Mehl, Michael~J. and Esters, Marco and Oses, Corey and Levy, Ohad and Hart, Gus~L.~W. and Toher, Cormac and Curtarolo, Stefano},
title = {The {AFLOW} Library of Crystallographic Prototypes: Part 3},
journal = {Computational Materials Science},
volume = {199},
pages = {110450},
year = {2021},
doi = {10.1016/j.commatsci.2021.110450}
}Physical Review Materials
Tin-pest problem as a test of density functionals using high-throughput calculations
Phys. Rev. Mater. 5, 083608 (2021)
Authors: M. J. Mehl, M. Ronquillo, D. Hicks, M. Esters, C. Oses, R. Friedrich, A. Smolyanyuk, E. Gossett, D. Finkenstadt & S. Curtarolo
DOI: 10.1103/PhysRevMaterials.5.083608.BibTeX
@article{mehl2021tinpest,
author = {Mehl, Michael~J. and Ronquillo, Mateo and Hicks, David and Esters, Marco and Oses, Corey and Friedrich, Rico and Smolyanyuk, Andriy and Gossett, Eric and Finkenstadt, Daniel and Curtarolo, Stefano},
title = {Tin-pest problem as a test of density functionals using high-throughput calculations},
journal = {Physical Review Materials},
volume = {5},
pages = {083608},
year = {2021},
doi = {10.1103/PhysRevMaterials.5.083608}
}Acta Materialia
Carbon Stoichiometry and Mechanical Properties of High Entropy Carbides
Acta Mater. 215, 117051 (2021)
Authors: M. D. Hossain†, T. Borman†, A. Kumar, X. Chen, A. Khosravani, S. R. Kalidindi, E. A. Paisley, M. Esters, C. Oses, C. Toher, S. Curtarolo, J. M. LeBeau, D. W. Brenner & J.-P. Maria
DOI: 10.1016/j.actamat.2021.117051.BibTeX
@article{hossain2021carbon,
author = {Hossain, Mohammad~Delower and Borman, Trent and Kumar, Abinash and Chen, Xi and Khosravani, Ali and Kalidindi, Surya~R. and Paisley, Elizabeth~A. and Esters, Marco and Oses, Corey and Toher, Cormac and Curtarolo, Stefano and LeBeau, James~M. and Brenner, Donald~W. and Maria, Jon-Paul},
title = {Carbon Stoichiometry and Mechanical Properties of High Entropy Carbides},
journal = {Acta Materialia},
volume = {215},
pages = {117051},
year = {2021},
doi = {10.1016/j.actamat.2021.117051}
}2020
Nature Communications
On-the-fly Closed-loop Autonomous Materials Discovery via Bayesian Active Learning
Nat. Commun. 11, 5966 (2020)
Authors: A. G. Kusne†, H. Yu†, C. Wu, H. Zhang, J. Hattrick-Simpers, B. DeCost, S. Sarker, C. Oses, C. Toher, S. Curtarolo, A. V. Davydov, R. Agarwal, L. A. Bendersky, M. Li, A. Mehta & I. Takeuchi
DOI: 10.1038/s41467-020-19597-w. [PDF]BibTeX
@article{kusne2020onthefly,
author = {Kusne, Aaron~Gilad and Yu, Heshan and Wu, Changming and Zhang, Huairuo and Hattrick-Simpers, Jason and DeCost, Brian and Sarker, Suchismita and Oses, Corey and Toher, Cormac and Curtarolo, Stefano and Davydov, Albert~V. and Agarwal, Ritesh and Bendersky, Leonid~A. and Li, Mo and Mehta, Apurva and Takeuchi, Ichiro},
title = {On-the-fly Closed-loop Autonomous Materials Discovery via Bayesian Active Learning},
journal = {Nature Communications},
volume = {11},
pages = {5966},
year = {2020},
doi = {10.1038/s41467-020-19597-w}
}npj Computational Materials
Discovery of novel high-entropy ceramics via machine learning
npj Comput. Mater. 6, 42 (2020)
Authors: K. Kaufmann, D. Maryanovsky, W. M. Mellor, C. Zhu, A. S. Rosengarten, T. J. Harrington, C. Oses, C. Toher, S. Curtarolo & K. S. Vecchio
DOI: 10.1038/s41524-020-0317-6. [PDF]BibTeX
@article{kaufmann2020discovery,
author = {Kaufmann, Kevin and Maryanovsky, Daniel and Mellor, William~M. and Zhu, Chaoyi and Rosengarten, Alexander~S. and Harrington, Tyler~J. and Oses, Corey and Toher, Cormac and Curtarolo, Stefano and Vecchio, Kenneth~S.},
title = {Discovery of novel high-entropy ceramics via machine learning},
journal = {npj Computational Materials},
volume = {6},
pages = {42},
year = {2020},
doi = {10.1038/s41524-020-0317-6}
}Nature Reviews Materials
High-entropy ceramics
Nat. Rev. Mater. 5, 295–309 (2020)
Authors: C. Oses, C. Toher & S. Curtarolo
BibTeX
@article{oses2020highentropy,
author = {Oses, Corey and Toher, Cormac and Curtarolo, Stefano},
title = {High-entropy ceramics},
journal = {Nature Reviews Materials},
volume = {5},
pages = {295--309},
year = {2020},
doi = {10.1038/s41578-019-0170-8}
}2019
Acta Materialia
Metallic glasses for biodegradable implants
Acta Mater. 176, 297–305 (2019)
Authors: D. C. Ford, D. Hicks, C. Oses, C. Toher & S. Curtarolo
DOI: 10.1016/j.actamat.2019.07.008.BibTeX
@article{ford2019metallic,
author = {Ford, Denise~C. and Hicks, David and Oses, Corey and Toher, Cormac and Curtarolo, Stefano},
title = {Metallic glasses for biodegradable implants},
journal = {Acta Materialia},
volume = {176},
pages = {297--305},
year = {2019},
doi = {10.1016/j.actamat.2019.07.008}
}npj Computational Materials
Predicting Superhard Materials via a Machine Learning Informed Evolutionary Structure Search
npj Comput. Mater. 5, 89 (2019)
Authors: P. Avery, X. Wang, C. Oses, E. Gossett, D. M. Proserpio, C. Toher, S. Curtarolo & E. Zurek
DOI: 10.1038/s41524-019-0226-8. [PDF]BibTeX
@article{avery2019predicting,
author = {Avery, Patrick and Wang, Xiaoyu and Oses, Corey and Gossett, Eric and Proserpio, Davide~M. and Toher, Cormac and Curtarolo, Stefano and Zurek, Eva},
title = {Predicting Superhard Materials via a Machine Learning Informed Evolutionary Structure Search},
journal = {npj Computational Materials},
volume = {5},
pages = {89},
year = {2019},
doi = {10.1038/s41524-019-0226-8}
}npj Computational Materials
Unavoidable disorder and entropy in multi-component systems
npj Comput. Mater. 5, 69 (2019)
Authors: C. Toher, C. Oses, D. Hicks & S. Curtarolo
DOI: 10.1038/s41524-019-0206-z. [PDF]BibTeX
@article{toher2019unavoidable,
author = {Toher, Cormac and Oses, Corey and Hicks, David and Curtarolo, Stefano},
title = {Unavoidable disorder and entropy in multi-component systems},
journal = {npj Computational Materials},
volume = {5},
pages = {69},
year = {2019},
doi = {10.1038/s41524-019-0206-z}
}npj Computational Materials
Coordination corrected ab initio formation enthalpies
npj Comput. Mater. 5, 59 (2019)
Authors: R. Friedrich, D. Usanmaz, C. Oses, A. R. Supka, M. Fornari, M. Buongiorno Nardelli, C. Toher & S. Curtarolo
DOI: 10.1038/s41524-019-0192-1. [PDF]BibTeX
@article{friedrich2019coordination,
author = {Friedrich, Rico and Usanmaz, Demet and Oses, Corey and Supka, Andrew~R. and Fornari, Marco and {Buongiorno Nardelli}, Marco and Toher, Cormac and Curtarolo, Stefano},
title = {Coordination corrected ab initio formation enthalpies},
journal = {npj Computational Materials},
volume = {5},
pages = {59},
year = {2019},
doi = {10.1038/s41524-019-0192-1}
}Physical Review Materials
AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids
Phys. Rev. Mater. 3, 073801 (2019)
Authors: P. Nath, D. Usanmaz, D. Hicks, C. Oses, M. Fornari, M. Buongiorno Nardelli, C. Toher & S. Curtarolo
DOI: 10.1103/PhysRevMaterials.3.073801.BibTeX
@article{nath2019aflowqhap,
author = {Nath, Pinku and Usanmaz, Demet and Hicks, David and Oses, Corey and Fornari, Marco and {Buongiorno Nardelli}, Marco and Toher, Cormac and Curtarolo, Stefano},
title = {{AFLOW-QHA3P}: Robust and automated method to compute thermodynamic properties of solids},
journal = {Physical Review Materials},
volume = {3},
pages = {073801},
year = {2019},
doi = {10.1103/PhysRevMaterials.3.073801}
}2018
Journal of Chemical Information and Modeling
AFLOW-CHULL: Cloud-oriented platform for autonomous phase stability analysis
J. Chem. Inf. Model. 58(12), 2477–2490 (2018)
Authors: C. Oses, E. Gossett, D. Hicks, F. Rose, M. J. Mehl, E. Perim, I. Takeuchi, S. Sanvito, M. Scheffler, Y. Lederer, O. Levy, C. Toher & S. Curtarolo
DOI: 10.1021/acs.jcim.8b00393.BibTeX
@article{oses2018aflowchull,
author = {Oses, Corey and Gossett, Eric and Hicks, David and Rose, Frisco and Mehl, Michael~J. and Perim, Eric and Takeuchi, Ichiro and Sanvito, Stefano and Scheffler, Matthias and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano},
title = {{AFLOW-CHULL}: Cloud-oriented platform for autonomous phase stability analysis},
journal = {Journal of Chemical Information and Modeling},
volume = {58},
number = {12},
pages = {2477--2490},
year = {2018},
doi = {10.1021/acs.jcim.8b00393}
}MRS Bulletin
Data-driven design of inorganic materials with the Automatic Flow Framework for Materials Discovery
MRS Bull. 43(9), 670–675 (2018)
Authors: C. Oses, C. Toher & S. Curtarolo
DOI: 10.1557/mrs.2018.207.BibTeX
@article{oses2018datadriven,
author = {Oses, Corey and Toher, Cormac and Curtarolo, Stefano},
title = {Data-driven design of inorganic materials with the Automatic Flow Framework for Materials Discovery},
journal = {MRS Bulletin},
volume = {43},
number = {9},
pages = {670--675},
year = {2018},
doi = {10.1557/mrs.2018.207}
}Nature Communications
High-entropy high-hardness metal carbides discovered by entropy descriptors
Nat. Commun. 9, 4980 (2018)
Authors: P. Sarker†, T. J. Harrington†, C. Toher, C. Oses, M. Samiee, J.-P. Maria, D. W. Brenner, K. S. Vecchio & S. Curtarolo
DOI: 10.1038/s41467-018-07160-7. [PDF]BibTeX
@article{sarker2018highentropy,
author = {Sarker, Pranab and Harrington, Tyler~J. and Toher, Cormac and Oses, Corey and Samiee, Mojtaba and Maria, Jon-Paul and Brenner, Donald~W. and Vecchio, Kenneth~S. and Curtarolo, Stefano},
title = {High-entropy high-hardness metal carbides discovered by entropy descriptors},
journal = {Nature Communications},
volume = {9},
pages = {4980},
year = {2018},
doi = {10.1038/s41467-018-07160-7}
}npj Computational Materials
Machine learning modeling of superconducting critical temperature
npj Comput. Mater. 4, 29 (2018)
Authors: V. Stanev, C. Oses, A. G. Kusne, E. Rodriguez, J. Paglione, S. Curtarolo & I. Takeuchi
DOI: 10.1038/s41524-018-0085-8. [PDF]BibTeX
@article{stanev2018machine,
author = {Stanev, Valentin and Oses, Corey and Kusne, Aaron~Gilad and Rodriguez, Efrain and Paglione, Johnpierre and Curtarolo, Stefano and Takeuchi, Ichiro},
title = {Machine learning modeling of superconducting critical temperature},
journal = {npj Computational Materials},
volume = {4},
pages = {29},
year = {2018},
doi = {10.1038/s41524-018-0085-8}
}Computational Materials Science
AFLOW-ML: A RESTful API for machine-learning prediction of materials properties
Comput. Mater. Sci. 152, 134–145 (2018)
Authors: E. Gossett, C. Toher, C. Oses, O. Isayev, F. Legrain, F. Rose, E. Zurek, J. Carrete, N. Mingo, A. Tropsha & S. Curtarolo
BibTeX
@article{gossett2018aflowml,
author = {Gossett, Eric and Toher, Cormac and Oses, Corey and Isayev, Olexandr and Legrain, Fleur and Rose, Frisco and Zurek, Eva and Carrete, Jes\'{u}s and Mingo, Natalio and Tropsha, Alexander and Curtarolo, Stefano},
title = {{AFLOW-ML}: A {RESTful} {API} for machine-learning prediction of materials properties},
journal = {Computational Materials Science},
volume = {152},
pages = {134--145},
year = {2018},
doi = {10.1016/j.commatsci.2018.03.075}
}Acta Crystallographica Section A
AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals
Acta Cryst. A 74, 184–203 (2018)
Authors: D. Hicks, C. Oses, E. Gossett, G. Gomez, R. H. Taylor, C. Toher, M. J. Mehl, O. Levy & S. Curtarolo
DOI: 10.1107/S2053273318003066.BibTeX
@article{hicks2018aflowsym,
author = {Hicks, David and Oses, Corey and Gossett, Eric and Gomez, Geena and Taylor, Richard~H. and Toher, Cormac and Mehl, Michael~J. and Levy, Ohad and Curtarolo, Stefano},
title = {{AFLOW-SYM}: platform for the complete, automatic and self-consistent symmetry analysis of crystals},
journal = {Acta Crystallographica Section A},
volume = {74},
pages = {184--203},
year = {2018},
doi = {10.1107/S2053273318003066}
}2017
Inorganic Chemistry
The structure and composition statistics of 6A binary and ternary structures
Inorg. Chem. 57(2), 653–667 (2017)
Authors: A. Hever, C. Oses, S. Curtarolo, O. Levy & A. Natan
DOI: 10.1021/acs.inorgchem.7b02462.BibTeX
@article{hever2017structure,
author = {Hever, Alon and Oses, Corey and Curtarolo, Stefano and Levy, Ohad and Natan, Amir},
title = {The structure and composition statistics of {6A} binary and ternary structures},
journal = {Inorganic Chemistry},
volume = {57},
number = {2},
pages = {653--667},
year = {2017},
doi = {10.1021/acs.inorgchem.7b02462}
}Computational Materials Science
AFLUX: The LUX materials search API for the AFLOW data repositories
Comput. Mater. Sci. 137, 362–370 (2017)
Authors: F. Rose, C. Toher, E. Gossett, C. Oses, M. Buongiorno Nardelli, M. Fornari & S. Curtarolo
BibTeX
@article{rose2017aflux,
author = {Rose, Frisco and Toher, Cormac and Gossett, Eric and Oses, Corey and {Buongiorno Nardelli}, Marco and Fornari, Marco and Curtarolo, Stefano},
title = {{AFLUX}: The {LUX} materials search {API} for the {AFLOW} data repositories},
journal = {Computational Materials Science},
volume = {137},
pages = {362--370},
year = {2017},
doi = {10.1016/j.commatsci.2017.04.036}
}Nature Communications
Universal Fragment Descriptors for Predicting Properties of Inorganic Crystals
Nat. Commun. 8, 15679 (2017)
Authors: O. Isayev†, C. Oses†, C. Toher, E. Gossett, S. Curtarolo & A. Tropsha
DOI: 10.1038/ncomms15679. [PDF]BibTeX
@article{isayev2017universal,
author = {Isayev, Olexandr and Oses, Corey and Toher, Cormac and Gossett, Eric and Curtarolo, Stefano and Tropsha, Alexander},
title = {Universal Fragment Descriptors for Predicting Properties of Inorganic Crystals},
journal = {Nature Communications},
volume = {8},
pages = {15679},
year = {2017},
doi = {10.1038/ncomms15679}
}Physical Review Materials
Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids
Phys. Rev. Mater. 1, 015401 (2017)
Authors: C. Toher, C. Oses, J. J. Plata, D. Hicks, F. Rose, O. Levy, M. de Jong, M. Asta, M. Fornari, M. Buongiorno Nardelli & S. Curtarolo
DOI: 10.1103/PhysRevMaterials.1.015401.BibTeX
@article{toher2017combining,
author = {Toher, Cormac and Oses, Corey and Plata, Jose~J. and Hicks, David and Rose, Frisco and Levy, Ohad and de Jong, Maarten and Asta, Mark and Fornari, Marco and {Buongiorno Nardelli}, Marco and Curtarolo, Stefano},
title = {Combining the {AFLOW} {GIBBS} and elastic libraries to efficiently and robustly screen thermomechanical properties of solids},
journal = {Physical Review Materials},
volume = {1},
pages = {015401},
year = {2017},
doi = {10.1103/PhysRevMaterials.1.015401}
}Acta Materialia
A Computational High-Throughput Search for New Ternary Superalloys
Acta Mater. 122, 438–447 (2017)
Authors: C. Nyshadham, C. Oses, J. E. Hansen, I. Takeuchi, S. Curtarolo & G. L. W. Hart
DOI: 10.1016/j.actamat.2016.09.017.BibTeX
@article{nyshadham2017computational,
author = {Nyshadham, Chandramouli and Oses, Corey and Hansen, Jacob~E. and Takeuchi, Ichiro and Curtarolo, Stefano and Hart, Gus~L.~W.},
title = {A Computational High-Throughput Search for New Ternary Superalloys},
journal = {Acta Materialia},
volume = {122},
pages = {438--447},
year = {2017},
doi = {10.1016/j.actamat.2016.09.017}
}Science Advances
Accelerated Discovery of New Magnets in the Heusler Alloy Family
Sci. Adv. 3(4), e1602241 (2017)
Authors: S. Sanvito, C. Oses, J. Xue, A. Tiwari, M. Žic, T. Archer, P. Tozman, M. Venkatesan, J. M. D. Coey & S. Curtarolo
DOI: 10.1126/sciadv.1602241. [PDF]BibTeX
@article{sanvito2017accelerated,
author = {Sanvito, Stefano and Oses, Corey and Xue, Junkai and Tiwari, Anurag and \v{Z}ic, Mario and Archer, Thomas and Tozman, Pelin and Venkatesan, Munuswamy and Coey, J.~Michael~D. and Curtarolo, Stefano},
title = {Accelerated Discovery of New Magnets in the Heusler Alloy Family},
journal = {Science Advances},
volume = {3},
number = {4},
pages = {e1602241},
year = {2017},
doi = {10.1126/sciadv.1602241}
}2016
Physical Review X
High-Throughput Computation of Thermal Conductivity of High-Temperature Solid Phases: The Case of Oxide and Fluoride Perovskites
Phys. Rev. X 6(4), 041061 (2016)
Authors: A. van Roekeghem, J. Carrete, C. Oses, S. Curtarolo & N. Mingo
DOI: 10.1103/PhysRevX.6.041061. [PDF]BibTeX
@article{vanroekeghem2016highthroughput,
author = {van Roekeghem, Ambroise and Carrete, Jes\'{u}s and Oses, Corey and Curtarolo, Stefano and Mingo, Natalio},
title = {High-Throughput Computation of Thermal Conductivity of High-Temperature Solid Phases: The Case of Oxide and Fluoride Perovskites},
journal = {Physical Review X},
volume = {6},
number = {4},
pages = {041061},
year = {2016},
doi = {10.1103/PhysRevX.6.041061}
}Chemistry of Materials
Modeling Off-Stoichiometry Materials with a High-Throughput Ab-Initio Approach
Chem. Mater. 28(18), 6484–6492 (2016)
Authors: K. Yang, C. Oses & S. Curtarolo
DOI: 10.1021/acs.chemmater.6b01449.BibTeX
@article{yang2016modeling,
author = {Yang, Kesong and Oses, Corey and Curtarolo, Stefano},
title = {Modeling Off-Stoichiometry Materials with a High-Throughput Ab-Initio Approach},
journal = {Chemistry of Materials},
volume = {28},
number = {18},
pages = {6484--6492},
year = {2016},
doi = {10.1021/acs.chemmater.6b01449}
}2015
Computational Materials Science
The AFLOW Standard for High-Throughput Materials Science Calculations
Comput. Mater. Sci. 108A, 233–238 (2015)
Authors: C. E. Calderon, J. J. Plata, C. Toher, C. Oses, O. Levy, M. Fornari, A. Natan, M. J. Mehl, G. L. W. Hart, M. Buongiorno Nardelli & S. Curtarolo
BibTeX
@article{calderon2015aflow,
author = {Calderon, Camilo~E. and Plata, Jose~J. and Toher, Cormac and Oses, Corey and Levy, Ohad and Fornari, Marco and Natan, Amir and Mehl, Michael~J. and Hart, Gus~L.~W. and {Buongiorno Nardelli}, Marco and Curtarolo, Stefano},
title = {The {AFLOW} Standard for High-Throughput Materials Science Calculations},
journal = {Computational Materials Science},
volume = {108A},
pages = {233--238},
year = {2015},
doi = {10.1016/j.commatsci.2015.07.019}
}Chemistry of Materials
Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints
Chem. Mater. 27(3), 735–743 (2015)
Authors: O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. M. Rasch, A. Tropsha & S. Curtarolo
BibTeX
@article{isayev2015materials,
author = {Isayev, Olexandr and Fourches, Denis and Muratov, Eugene~N. and Oses, Corey and Rasch, Kevin~M. and Tropsha, Alexander and Curtarolo, Stefano},
title = {Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints},
journal = {Chemistry of Materials},
volume = {27},
number = {3},
pages = {735--743},
year = {2015},
doi = {10.1021/cm503507h}
}PDF links are provided for open-access articles and for the author's own version where the publisher permits it. For a copy of any other article, please email me. Each entry has a BibTeX record; the whole list is in publications.bib.
Book Publications
2019
Automated computation of materials properties
Materials Informatics: Methods, Tools and Applications, Ch. 7
Authors: C. Toher, C. Oses & S. Curtarolo
DOI: 10.1002/9783527802265.ch7.BibTeX
@incollection{toher2019automated,
author = {Toher, Cormac and Oses, Corey and Curtarolo, Stefano},
title = {Automated computation of materials properties},
booktitle = {Materials Informatics: Methods, Tools and Applications},
chapter = {7},
pages = {181--222},
publisher = {WILEY-VCH},
year = {2019},
doi = {10.1002/9783527802265.ch7}
}2018
Machine learning and high-throughput approaches to magnetism
Handbook of Materials Modeling. Volume 2 Applications: Current and Emerging Materials
Authors: S. Sanvito, M. Žic, J. Nelson, T. Archer, C. Oses & S. Curtarolo
DOI: 10.1007/978-3-319-50257-1_108-1.BibTeX
@incollection{sanvito2018machine,
author = {Sanvito, Stefano and \v{Z}ic, Mario and Nelson, James and Archer, Thomas and Oses, Corey and Curtarolo, Stefano},
title = {Machine learning and high-throughput approaches to magnetism},
booktitle = {Handbook of Materials Modeling. Volume 2 Applications: Current and Emerging Materials},
publisher = {Springer},
year = {2018},
doi = {10.1007/978-3-319-50257-1_108-1}
}The AFLOW Fleet for Materials Discovery
Handbook of Materials Modeling. Volume 1 Methods: Theory and Modeling
Authors: C. Toher, C. Oses, D. Hicks, E. Gossett, F. Rose, P. Nath, D. Usanmaz, D. C. Ford, E. Perim, C. E. Calderon, J. J. Plata, Y. Lederer, M. Jahnátek, W. Setyawan, S. Wang, J. Xue, K. M. Rasch, R. V. Chepulskii, R. H. Taylor, G. Gomez, H. Shi, A. R. Supka, R. Al Rahal Al Orabi, P. Gopal, F. T. Cerasoli, L. Liyanage, H. Wang, I. Siloi, L. A. Agapito, C. Nyshadham, G. L. W. Hart, J. Carrete, F. Legrain, N. Mingo, E. Zurek, O. Isayev, A. Tropsha, S. Sanvito, R. M. Hanson, I. Takeuchi, M. J. Mehl, A. N. Kolmogorov, K. Yang, P. D'Amico, A. Calzolari, M. Costa, R. De Gennaro, M. Buongiorno Nardelli, M. Fornari, O. Levy & S. Curtarolo
DOI: 10.1007/978-3-319-42913-7_63-2.BibTeX
@incollection{toher2018aflow,
author = {Toher, Cormac and Oses, Corey and Hicks, David and Gossett, Eric and Rose, Frisco and Nath, Pinku and Usanmaz, Demet and Ford, Denise~C. and Perim, Eric and Calderon, Camilo~E. and Plata, Jose~J. and Lederer, Yoav and Jahn\'{a}tek, Michal and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Rasch, Kevin~M. and Chepulskii, Roman~V. and Taylor, Richard~H. and Gomez, Geena and Shi, Harvey and Supka, Andrew~R. and {Al Rahal Al Orabi}, Rabih and Gopal, Priya and Cerasoli, Frank~T. and Liyanage, Laalitha and Wang, Haihang and Siloi, Ilaria and Agapito, Luis~A. and Nyshadham, Chandramouli and Hart, Gus~L.~W. and Carrete, Jes\'{u}s and Legrain, Fleur and Mingo, Natalio and Zurek, Eva and Isayev, Olexandr and Tropsha, Alexander and Sanvito, Stefano and Hanson, Robert~M. and Takeuchi, Ichiro and Mehl, Michael~J. and Kolmogorov, Aleksey~N. and Yang, Kesong and D'Amico, Pino and Calzolari, Arrigo and Costa, Marcio and {De Gennaro}, Riccardo and {Buongiorno Nardelli}, Marco and Fornari, Marco and Levy, Ohad and Curtarolo, Stefano},
title = {The {AFLOW} Fleet for Materials Discovery},
booktitle = {Handbook of Materials Modeling. Volume 1 Methods: Theory and Modeling},
pages = {1--28},
publisher = {Springer},
year = {2018},
doi = {10.1007/978-3-319-42913-7_63-2}
}Talks/Presentations
2026
Powering Tomorrow with AI-Driven High-Entropy Design
Invited talk for the Symposium on “High-Entropy Ceramics” at the CIMTEC International Conferences on Modern Materials and Technologies 2026; 16th International Ceramics Congress, Perugia, Italy (Jun 21, 2026).
Powering Tomorrow with AI-Driven High-Entropy Design
Invited talk for the Session on “Computational Materials” at the GE Vernova's Material Frontier Symposium: Powering the Future, Niskayuna, NY (Jun 03, 2026).
Powering Tomorrow with AI-Driven High-Entropy Design
Invited talk for the Symposium on “Engineering Complexity—High Entropy Ceramics as a Design Platform for Next-Generation Materials” at the MRS 2026 Spring Meeting & Exhibit, Honolulu, HI (May 01, 2026).
The Intersection of Energy, Entropy, and Exploration: Data-Driven Discovery of High-Entropy Materials
Invited talk for the Session on “Data-Driven Thin Film Design: High-Throughput Experimentation, Simulation, and Machine Learning” at the International Conference on Metallurgical Coatings and Thin Films (ICMCTF) 2026, San Diego, CA (Apr 20, 2026).
Powering Tomorrow with AI-Driven High-Entropy Design
Invited talk for the Material Sciences Strategy Offsite for the Johns Hopkins University Applied Physics Laboratory Section R1A, Washington, DC (Mar 26, 2026).
Powering Tomorrow with AI-Driven High-Entropy Design
Invited seminar for the Departmental Seminar Series at the Department of Materials Science and Engineering at the University of Maryland, College Park, MD (Mar 25, 2026).
From Data to Discovery: Active Learning Unlocks Complex Ceramic Design Spaces
Invited talk for the Symposium on “Advances in Ceramic Materials and Processing” at the TMS 2026 Annual Meeting & Exhibition, San Diego, CA (Mar 16, 2026).
2025
From Data to Discovery: Active Learning Unlocks Complex Ceramic Design Spaces
Invited talk for the Mini Symposium on “Computational Thermodynamics: Energy and Energy Landscape” at the 2025 SIAM New York-New Jersey-Pennsylvania Section Conference, University Park, PA (Nov 02, 2025).
AI Materials Discovery for Nuclear Waste and Spent Fuel Immobilization
Invited talk for the 2025 Annual Fission Workshop of the Advanced Research Projects Agency-Energy (ARPA-E), Arlington, VA (Oct 02, 2025).
High-Entropy Alloys and Halides: Expanding the Energy-Materials Space
Invited talk for the Symposium on “Advances in Refractory High Entropy Alloys and Ceramics” at the MS&T25 Technical Meeting and Exhibition, Columbus, OH (Sep 30, 2025).
Accelerating Energy Solutions with High-Entropy Materials: Leveraging Disorder, Computation, and AI
Invited talk for The Advanced Materials Show at MS&T25 Technical Meeting and Exhibition, Columbus, OH (Sep 30, 2025).
High-Entropy Oxides and Halides: Expanding the Energy-Materials Space
Invited talk for the Artificial Intelligence for Materials Science (AIMS) Workshop at the National Institute of Standards and Technology (NIST), Rockville, MD (Jun 10, 2025).
- Artificial Intelligence for Materials Science (AIMS) Workshop recording: nist.gov/news-events/events/2025/07/artificial-intelligence-materials-science-aims-workshop
High-Entropy Halides: Expanding the Energy-Materials Space
Invited talk for the Symposium on “High Entropy and Complex Structure for Electrocatalysis and Other Applications” at the ACS Spring 2025 Meeting & Expo, San Diego, CA (Mar 25, 2025).
High-Entropy Halides: Expanding the Energy-Materials Space
Invited talk for the Symposium on “Advances in Ceramic Materials and Processing” at the TMS 2025 Annual Meeting & Exhibition, Las Vegas, NV (Mar 24, 2025).
2024
Metal Iodide Materials for Energy Applications
Invited talk for the Symposium on “Understanding High Entropy Materials Via Data-Science and Computational Approaches” at the MS&T24 Technical Meeting and Exhibition, Pittsburgh, PA (Oct 09, 2024).
Success Stories in Computationally–Driven Materials Discovery
Invited seminar for the Departmental Seminar Series at the Department of Materials Science and Engineering at the University of Connecticut, Storrs, CT (Sep 27, 2024).
Disorder by design: Applications and modeling of high-entropy ceramics
Invited talk for the Symposium on “Advancing Ab-Initio Force Fields with Machine-Learning for Energy Materials” at the International Conference on Computational & Experimental Engineering and Sciences (ICCES 2024), Singapore (Aug 04, 2024).
Success Stories in Computationally–Driven Materials Discovery
Invited seminar for the Departmental Seminar Series at the Department of Chemical and Nano Engineering at the University of California, San Diego, San Diego, CA (May 01, 2024).
Disorder by design: Applications and modeling of high-entropy ceramics
Invited seminar for the Departmental Seminar Series at the University of Michigan, Ann Arbor, MI (Mar 04, 2024).
Bayesian Optimization of the PhD (and beyond)
Keynote for the Fifth Annual Research Summit for the University Center of Exemplary Mentoring at Duke University, Durham, NC (Feb 29, 2024).
2023
Success Stories in Computationally–Driven Materials Discovery
Invited seminar for the Materials Science and Engineering Fall Seminar Series at the Rensselaer Polytechnic Institute, Troy, NY (Oct 18, 2023).
Success Stories in Computationally–Driven Materials Discovery
Invited seminar for the Physics Department Colloquium at Georgetown University, Washington, DC (Sep 26, 2023).
Computational Materials Science
Invited seminar for the PARADIM Summer School, Johns Hopkins University (Aug 02, 2023).
Success Stories in Computationally–Driven Materials Discovery
Invited seminar for the OneChemistry Symposium, Johns Hopkins University (Apr 18, 2023).
Disorder by design: Applications and modeling of high-entropy ceramics
Invited seminar for the Johns Hopkins University Applied Physics Laboratory, Baltimore, Maryland (Mar 09, 2023).
Success Stories in Computationally–Driven Materials Discovery
Invited seminar for the Computational Spintronics Group, Trinity College Dublin, Ireland (Feb 17, 2023).
Success Stories in Computationally–Driven Materials Discovery
Invited seminar for the Physics Department Colloquium at Johns Hopkins University, Baltimore, Maryland (Feb 15, 2023).
2022
Disorder by design: Applications and modeling of high-entropy ceramics
Invited seminar for the Hopkins Extreme Materials Institute at Johns Hopkins University, Baltimore, Maryland (Nov 01, 2022).
Formation Descriptors for High-Entropy High-Hardness Metal Carbides
Invited talk for the Machine Learning in Ceramics and Glasses Webinar at the Institute of Materials, Minerals and Mining (IOM3), London, UK (Mar 29, 2022).
High-entropy ceramics
Invited seminar for the Department of Materials Science and Engineering at Michigan Technological University, Houghton, Michigan (Mar 17, 2022).
High-entropy ceramics
Invited seminar for the Department of Materials Science and Engineering at the University of California, Irvine, Irvine, CA (Mar 04, 2022).
Disorder by design: Applications and modeling of high-entropy ceramics
Invited seminar for the Department of Materials Science and Engineering at Texas A&M University, College Station, Texas (Feb 10, 2022).
High-entropy ceramics
Invited seminar for the Department of Physics at the University of Alabama at Birmingham, Birmingham, Alabama (Feb 04, 2022).
High-entropy ceramics
Invited seminar for the Department of Mechanical Engineering at Rowan University, Glassboro, NJ (Jan 27, 2022).
High-entropy ceramics
Invited seminar for the Department of Materials Science and Engineering at Johns Hopkins University, Baltimore, MD (Jan 04, 2022).
2021
Data for Materials Development Platforms
Invited seminar for the aiM Program Boot Camp and Orientation at Duke University, Durham, North Carolina (Aug 19, 2021).
- Data for Materials Development Platforms recording: youtu.be/wLegemRIMpk
High-entropy ceramics
Invited seminar for the Department of Mechanical Engineering at Texas A&M University, College Station, Texas (Feb 24, 2021).
High-entropy ceramics
Invited seminar for the Lecture Series in Materials Science & Engineering at the North Carolina State University, Raleigh, North Carolina (Jan 22, 2021).
2020
Entropy and ceramics: A valuable partnership
Invited seminar for the Department of Materials and Interfaces at the Weizmann Institute of Science, Rehovot, Israel (Feb 06, 2020).
Entropy and ceramics: A valuable partnership
Invited seminar for the Sackler Center for Computational Molecular and Materials Science at Tel Aviv University, Tel Aviv, Israel (Feb 05, 2020).
Entropy and ceramics: A valuable partnership
Invited seminar for the Department of Materials Engineering at Ben-Gurion University of the Negev, Beer Sheva, Israel (Jan 29, 2020).
2019
Going Off-Stoichiometry: Challenging Traditional Materials Discovery
Invited seminar for the Center for Computational Materials Science at the Naval Research Laboratory, Washington, DC (Jan 09, 2019).
2018
Advancements in Materials Informatics with AFLOW
Invited seminar for the Theory Department at the Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany (Jan 18, 2018).
Advancements in Materials Informatics with AFLOW
Invited seminar for the Physics Department at the Humboldt University of Berlin, Berlin, Germany (Jan 16, 2018).
2016
Materials Cartography: Representing and Mining Materials Space using Structural and Electronic Fingerprints
Invited seminar for the Condensed Matter Physics Seminar Series at Brigham Young University, Provo, Utah (Feb 18, 2016).
Software and Datasets
Prior development, Duke University (2014–2022)
aflow++ (2014–2022) · Lead developer · C++ framework for autonomous materials design and high-throughput ab initio workflows · with the AFLOW Consortium (S. Curtarolo, PI, Duke University) · DOI: 10.1016/j.commatsci.2022.111889 · aflow.org · Also developed the electronic band-gap and Bader charge analysis modules; POCC, CHULL and APL are listed separately below · Continuing development of a Johns Hopkins-specific branch (2022–present).
AFLOW-POCC (2014–2022) · Lead developer · partial-occupation and disorder module for modeling off-stoichiometric and high-entropy materials · with the AFLOW Consortium · DOI: 10.1021/acs.chemmater.6b01449 & 10.1016/j.actamat.2022.118594.
AFLOW-CHULL (2014–2022) · Lead developer · cloud-oriented platform for autonomous thermodynamic phase-stability analysis · with the AFLOW Consortium · DOI: 10.1021/acs.jcim.8b00393 · aflow.org/aflow-chull.
AFLOW-APL (2014–2019) · Core developer · automatic phonon library for vibrational and thermal properties · with the AFLOW Consortium · DOI: 10.1038/s41467-021-25979-5.
aflow.org (2014–2022) · Core developer · web ecosystem of materials databases, software and tools · with the AFLOW Consortium · DOI: 10.1016/j.commatsci.2022.111808 · aflow.org.
AFLOW-SYM (2014–2019) · Contributing developer · complete, automatic and self-consistent symmetry analysis of crystals · with the AFLOW Consortium · DOI: 10.1107/S2053273318003066 · aflow.org/aflow-online.
AFLOW-CCE (2021) · Contributing developer · automated coordination-corrected formation enthalpies · with the AFLOW Consortium · DOI: 10.1103/PhysRevMaterials.5.043803 · aflow.org/aflow-online.
AFLOW-ML (2018) · Contributing developer · RESTful API for machine-learning prediction of materials properties · with the AFLOW Consortium · DOI: 10.1016/j.commatsci.2018.03.075 · aflow.org/aflow-ml.
AFLUX (2017) · Contributing developer · search API for the AFLOW data repositories · with the AFLOW Consortium · DOI: 10.1016/j.commatsci.2017.04.036 · aflow.org/API/aflux.
OPTIMADE (2021–2024) · Contributor · community API standard for exchanging materials data across databases · with the OPTIMADE Consortium · DOI: 10.1038/s41597-021-00974-z & 10.1039/D4DD00039K · optimade.org.
Teaching Experience
EN.500.113: Gateway Computing: Python, Johns Hopkins University
- Required first-year coding course for all Whiting School undergraduates; one section in Spring 2023 and two sections every spring since, 20 to 32 students per year
- Project-based flipped classroom with in-class team problems solved at the whiteboard; authored one of the class-wide projects (string manipulation applied to order and disorder in materials)
- Course evaluations (seven sections, 91 respondents, response rates 86 to 100%): teaching effectiveness 4.25, intellectual challenge 4.34 of 5 (school means 4.27 and 4.28); Spring 2023 section 4.69 for teaching effectiveness
EN.510.466 / EN.510.666: Materials Modeling (formerly Introduction to Computational Materials Modeling), Johns Hopkins University
- Cross-listed undergraduate and graduate course; enrollment 15 to 17 per year, mostly graduate students, with a waiting list in 2026
- Seven programming assignments with LaTeX reports in GitHub, no written examinations, final group project; closes with autonomous experimentation on the LEGOLAS kit
- Course evaluations (three years, 44 respondents, response rates 80 to 94%): quality 4.30, teaching effectiveness 4.30, intellectual challenge 4.62 of 5 (school mean for challenge about 4.26)
EN.510.501 / EN.510.502 / EN.510.809: Undergraduate Research, Research in Materials Science, and Graduate Summer Research, Johns Hopkins University
EN.510.603: Phase Transformations (T. Curk), Johns Hopkins University
EN.510.422 / EN.510.622: Micro and Nano Structured Materials and Devices (A. S. Hall), Johns Hopkins University
ME 555: Applications of Artificial Intelligence in Materials, Duke University Department of Mechanical Engineering and Materials Science
ME 555: Computational Materials Science by Examples and Applications, Duke University Department of Mechanical Engineering and Materials Science
ME 221: Structure and Properties of Solids, Duke University Department of Mechanical Engineering and Materials Science
- Best Teaching Assistant Award, Aug 14, 2015
Conference and Workshop Organization
† contributed equally2026
AI-Enabled Energy Systems: Technologies, Intelligence, and Security Conference
Organizer at Johns Hopkins University, Baltimore, Maryland (Oct 28, 2026).
Laboratory to Launchpad: Bringing Your Energy IP to Life
Organizer at Hopkins Bloomberg Center, Washington, DC (Jun 11, 2026).
Co-Organizers: A. G. Bregman†, S. D. Cohen & J. Erlebacher.
Navigating Early Careers in Academia
Panelist for the Materials Graduate Society at Johns Hopkins University, Baltimore, Maryland (Apr 15, 2026).
Quantum Computing in Practice: Hands On with Quantinuum
Organizer at Johns Hopkins University, Baltimore, Maryland (Feb 25–26, 2026).
Co-Organizer: G. D. Quiroz.
- website: entropy4energy.ai/workshops
2025
Mini Symposium on “Computational Thermodynamics: Energy and Energy Landscape”
Co-Organizer and Presenter at the 2025 SIAM New York-New Jersey-Pennsylvania Section Conference, University Park, PA (Oct 31–Nov 2, 2025).
Co-Organizers: Z.-K. Liu, J. Deng, T. R. Sinno & R. Wentzcovitch.
- website: siamnnp2025.sciencesconf.org/
Hopkins Engineering Sampler Seminar (HESS)
Panelist for the Life Design – First Year Experience (Whiting School of Engineering) at Johns Hopkins University, Baltimore, Maryland (Sep 22, 2025).
Johns Hopkins Data Science and AI Institute Fall 2025 Symposium: AI in Daily Life
Organizer for the Fall 2025 Symposium at the Johns Hopkins Data Science and AI Institute, Baltimore, MD (Sep 16, 2025).
Co-Organizers: D. J. H. Mathews†, S. Vedula†, C. Douville†, T. Shu†, K. Vaught†, B. Ranno, S. Pagano & S. McGhee.
2024
Data-Driven Materials Modeling Workshop
Organizer and Presenter at Johns Hopkins University, Baltimore, Maryland (May 29–31, 2024).
Co-Organizers: B. Bukowski & T. Curk.
- Data-Driven Thermodynamic Modeling for Materials Discovery recording: youtu.be/kZj3zQkBAKg
- website: entropy4energy.ai/workshops
Faculty Panel
Panelist for the Engineering Admitted Student Visit Day at Johns Hopkins University, Baltimore, Maryland (Mar 26, 2024).
Focus Session: Computational Design, Understanding and Discovery of Novel Materials
Session Chair for the March Meeting of the American Physical Society, Minneapolis, Minnesota (Mar 3–8, 2024).
Co-Chairs: E. Jankowski, R. Sundararaman & D. Usanmaz.
Foundations to Futures: Materials Data and AI
Conference Co-Chair at the Materials Research Data Alliance (MaRDA) 2024 Annual Meeting, Baltimore, Maryland (Feb 20–22, 2024).
Co-Chairs: D. Audus & F. Sen.
AI, Data Science — Developing the Role for Sustainable Energy in Hopkins' Expansion and Vision
Session Co-Chair at the ROSEI 2024 Summit, Baltimore, Maryland (Jan 17, 2024).
Co-Chair: P. Clancy.
2023
Hopkins Engineering Sampler Seminar (HESS)
Panelist for the Life Design – First Year Experience (Whiting School of Engineering) at Johns Hopkins University, Baltimore, Maryland (Sep 19, 2023).
AFLOW School: Integrated infrastructure for computational materials discovery
Presenter for the Machine Learning for Materials Research Bootcamp of the University of Maryland/NIST/MRS, College Park, Maryland (Aug 10, 2023).
Co-Presenter: C. Toher.
Roundtable Discussion on Gateway Science/Computing Courses
Panelist for the Provost's DELTA Teaching Forum at Johns Hopkins University, Baltimore, Maryland (May 01, 2023).
2022
AFLOW School: Integrated infrastructure for computational materials discovery
Organizer and Presenter at Johns Hopkins University, Baltimore, Maryland (Sep 21, 2022).
Co-Organizers: D. Hicks, H. Eckert & S. Divilov.
- Introduction and AFLOW-ML: Machine Learning recording: youtu.be/Xj5BGuFC9ew
- website: aflow.org/aflow-school/#20220921
AFLOW School: Integrated infrastructure for computational materials discovery
Presenter for the Machine Learning for Materials Research Bootcamp of the University of Maryland/NIST/MRS, College Park, Maryland (Aug 11, 2022).
Co-Presenters: C. Toher & D. Hicks.
- website: aflow.org/aflow-school/#20220811
AFLOW School: Integrated infrastructure for computational materials discovery
Co-Organizer and Presenter at the East African Institute for Fundamental Research, University of Rwanda, Kigali, Rwanda (Feb 21–24, 2022).
Co-Organizers: C. Toher, M. Esters & F. Rose.
- website: aflow.org/aflow-school/#20220221
2021
AFLOW School: Integrated infrastructure for computational materials discovery
Co-Organizer and Presenter at the Technische Universität (TU) Dresden and Helmholtz-Zentrum Dresden-Rossendorf (Sep 6–10, 2021).
Co-Organizers: C. Toher, D. Hicks, M. Esters, A. Smolyanyuk & R. Friedrich.
- Introduction to Density Functional Theory and VASP recording: youtu.be/_RsQH3TY7kI
- AFLOW-CHULL: Thermodynamics recording: youtu.be/zcY7gTZIB-Y
- AFLOW-POCC: Disorder recording: youtu.be/lcDSYiF4AS4
- website: aflow.org/aflow-school/#20210906
AFLOW School: Integrated infrastructure for computational materials discovery
Co-Organizer and Presenter at the University of Virginia, Charlottesville, Virginia (Aug 17, 2021).
Co-Organizers: C. Toher, D. Hicks & M. Esters.
- AFLOW-CHULL and AFLOW-CCE: Thermodynamics recording: youtu.be/cLhOcN1sQ7M
- website: aflow.org/aflow-school/#20210817
AFLOW School: Integrated infrastructure for computational materials discovery
Presenter for the Machine Learning for Materials Research Bootcamp of the University of Maryland/NIST, College Park, Maryland (Jul 29, 2021).
Co-Presenters: C. Toher, D. Hicks & M. Esters.
- AFLOW-ML: Machine Learning recording: youtu.be/uFQ-lyTaxCc
- website: aflow.org/aflow-school/#20210729
AFLOW School: Integrated infrastructure for computational materials discovery
Co-Organizer and Presenter at Texas A&M University, College Station, Texas (Jul 12–15, 2021).
Co-Organizers: C. Toher, D. Hicks, M. Esters & A. Smolyanyuk.
- Introduction to Density Functional Theory and VASP recording: youtu.be/KXnJGdVgosA
- AFLOW-CHULL and AFLOW-CCE: Thermodynamics recording: youtu.be/ElaniAcrbhU
- AFLOW-POCC: Disorder recording: youtu.be/D_cfHIlpBiA
- website: aflow.org/aflow-school/#20210712
AFLOW School: Integrated infrastructure for computational materials discovery
Session Chair for the Virtual Spring Meeting of the Materials Research Society (Apr 17, 2021).
Co-Chairs: C. Toher, D. Hicks & M. Esters.
2020
AFLOW School: Integrated infrastructure for computational materials discovery
Presenter for the Materials 4.0 Summer School 2020 at the Dresden Center for Computational Materials Science (DCMS), Technische Universität (TU) Dresden (Aug 18, 2020).
Co-Presenters: C. Toher, D. Hicks, M. Esters & R. Friedrich.
- AFLOW-CHULL: Thermodynamics recording: youtu.be/ncm356YNBVc
- website: aflow.org/aflow-school/#20200818
AFLOW School: Integrated infrastructure for computational materials discovery
Presenter for the Machine Learning for Materials Research Bootcamp & Workshop on Machine Learning Microscopy Data of the University of Maryland/NIST, College Park, Maryland (Jul 23, 2020).
Co-Presenters: C. Toher, D. Hicks & M. Esters.
- AFLOW-ML: Machine Learning recording: youtu.be/x2qeBtOXues
- website: nanocenter.umd.edu/events/mlmr-2020/
AFLOW School: Integrated infrastructure for computational materials discovery
Co-Organizer and Presenter at Texas A&M University, College Station, Texas (Jun 16–18, 2020).
Co-Organizers: C. Toher, D. Hicks, M. Esters & R. Friedrich.
- Introduction to Density Functional Theory and VASP recording: youtu.be/ChySAfo2w7g
- AFLOW-CHULL: Thermodynamics recording: youtu.be/9Sa8D4inJ5w
- AFLOW-POCC: Disorder recording: youtu.be/xr-mU-1ShQQ
- website: aflow.org/aflow-school/#20200616
2019
AFLOW School: Integrated infrastructure for computational materials discovery
Presenter for the Machine Learning for Materials Research Bootcamp & Workshop on Autonomous Materials Research of the University of Maryland/NIST, College Park, Maryland (Aug 05, 2019).
Co-Presenters: C. Toher, D. Hicks & M. Esters.
AFLOW School: Integrated infrastructure for computational materials discovery
Co-Organizer and Presenter at the University of Pennsylvania, Philadelphia, Pennsylvania (May 03, 2019).
Co-Organizers: C. Toher, D. Hicks, E. Gossett, M. Esters & S. Curtarolo.
AFLOW School: Integrated infrastructure for computational materials discovery
Co-Organizer and Presenter at the North Carolina State University, Raleigh, North Carolina (Mar 12, 2019).
Co-Organizers: C. Toher, D. Hicks, E. Gossett & M. J. Brenner.
AFLOW School: Integrated infrastructure for computational materials discovery
Co-Organizer and Presenter at Carnegie Mellon University, Pittsburgh, Pennsylvania (Jan 21, 2019).
Co-Organizers: D. Hicks & E. Gossett.
2018
AFLOW School: Integrated infrastructure for computational materials discovery
Presenter for the Machine Learning for Materials Research Bootcamp & Workshop on Machine Learning Quantum Materials of the University of Maryland/NIST/Moore Foundation, Institute for Bioscience & Biotechnology Research in Gaithersburg, Maryland (Aug 02, 2018).
Co-Presenters: C. Toher & D. Hicks.
Professional Service
68 manuscripts for 34 journals; 57 since 2022, listed by year
12 manuscripts: Advanced Materials, Communications Materials, International Journal of Applied Glass Science, Journal of Chemical Theory and Computation, Journal of the American Chemical Society, Machine Learning for Computational Science and Engineering, Nature Communications, npj Computational Materials, Physical Review B, The Journal of Physical Chemistry
10 manuscripts: Journal of the American Chemical Society, Nature Communications, npj Computational Materials, Physical Review B, Science Advances, Scientific Reports
9 manuscripts: Acta Crystallographica Section B, Advanced Materials, Applied Physics Letters, Chemistry of Materials, Nature Computational Science, Nature Synthesis, Proceedings of the National Academy of Sciences, Scientific Reports, Scripta Materialia
15 manuscripts: ACS Nano, Acta Materialia, Computer Physics Communications, Nature Communications, npj Computational Materials, Scientific Reports, Scripta Materialia
11 manuscripts: ACS Catalysis, ACS Omega, Acta Materialia, APL Materials, Chemistry of Materials, Frontiers in Energy Research, Materials Letters, npj Computational Materials, Scientific Data
National Science Foundation (DMREF, DMR, CDSE & RUI)
Department of Energy, Basic Energy Sciences
American Chemical Society Petroleum Research Fund
Stanford Synchrotron Radiation Lightsource (beamtime proposals)
Johns Hopkins University, Discovery Award
Johns Hopkins University, IDIES Seed Funding and Data Science and AI Institute Trusted Datasets
JPhys Energy Roadmap, "AI-Enabled Resilient Energy Systems: Technologies, Intelligence, and Security"
Materials Letters Virtual Special Issue, "High-Entropy Materials"
The Minerals, Metals & Materials Society
American Physical Society
Open Databases Integration for Materials Design (OPTiMaDe) Workshop
Press and News Releases
- This press release is featured on Office of the Vice Provost for Research at JHU.
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