2023-04-05 08:00:00
The development of interatomic models requires a scientific workflow which combines a wide range of different tools and utilities. It typically starts with the generation of atomistic structures, continues with the evaluation of these structures with an ab-initio reference method like density functional theory…
In this hands-on tutorial, attendees will be introduced to the KIM API, and to several features of the OpenKIM Property Testing Framework. The KIM API allows for seamless use of the 600+ interatomic models (IMs) archived in OpenKIM with any compatible simulation code. The…
The quality of classical molecular and multiscale simulations hinges on the fidelity of the employed interatomic model (IM) for a given application. Reproducibility of simulations depends on the ability of researchers to retrieve the original IM that was used. These two issues are addressed…
With the advent of atomistic modeling and high-performance computing, the search for crystalline compounds that are distinct from previously explored systems is an ever-growing problem. The multitude of different crystal representations exacerbates the issue, obfuscating structural similarity. To explore novel regions of materials space,…
Quantum chemical calculations using density functional theory (DFT) are now commonplace in materials science. There are several publicly available materials databases (Materials Project, OQMD, AFLOW, JARVIS, etc.) that house DFT calculation results for millions of inorganic crystals. One of the tabulated properties for each…
