|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Methods and Experimental Approaches for Uncertainty Quantification and Propagation, Model Validation, and Stochastic Predictions
||Evaluation and Comparison of Classical Interatomic Potentials through a User-friendly Interactive Web-interface
||Kamal Choudhary, Faical Congo, Francesca Tavazza
|On-Site Speaker (Planned)
Classical empirical potentials/force-fields 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 empirical potentials and compared them to density functional theory (DFT) as well as to experimental data, where available. The database currently consists of 3128 entries among energetics and elastic property calculations, and it is still increasing. The data covers 1471 materials and 116 force-fields. A major feature of this database is that the web interface offers easy look up tables to compare at a glance the results from different potentials (for the same system).