ChemistryAtlas Dataset

JARVIS-DFT

Materials and catalysismaterialsDFTNIST
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DFT and force-field-ready materials datasets with structures, electronic, elastic, phonon, and other properties.

Category: Materials and catalysis.

Citation: Choudhary et al., npj Comput Mater 2020.

TypeDataset
DomainMaterials and catalysis
LicenseNIST open data; terms apply
ContributorsNIST JARVIS team