Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface

Choudhary, Kamal; Congo, Faical; Liang, Tao; Becker, Chandler; Hennig, Richard; Tavazza, Francesca

interatomic potentials force-fields total energy energy elastic matrix structure elastic modulus JARVIS

Year

2017

Source Name

cip

License

https://creativecommons.org/publicdomain/zero/1.0/

Contacts

Choudhary, Kamal

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We computed energetics and elastic properties of variety of materials such as metals and ceramics using a wide range of empirical potentials and compared them to density functional theory (DFT) as well as to experimental data, where available.