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

@inproceedings{Choudhary2017EvaluationAC,
  title={Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface},
  author={Kamal Choudhary and Faical Y. Congo and Tao Liang and Chandler Becker and Richard G. Hennig and Francesca Tavazza},
  booktitle={Scientific data},
  year={2017}
}
Classical empirical potentials/force-fields (FF) provide atomistic insights into material phenomena through molecular dynamics and Monte Carlo simulations. Despite their wide applicability, a systematic evaluation of materials properties using such potentials and, especially, an easy-to-use user-interface for their comparison is still lacking. To address this deficiency, we computed energetics and elastic properties of variety of materials such as metals and ceramics using a wide range of… CONTINUE READING