Large-scale database of crystal structures and property data of 3D materials computed using Density Functional Theory with the PBE exchange-correlation functional. Complements OQMD/JARVIS with different workflows and newer scale.
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Database of ground-state properties of 3D materials computed using Density Functional Theory with the PBEsol functional. Complements PBE datasets with distinct exchange-correlation treatment.
High-throughput computational database of structural geometries and thermodynamic properties of materials optimized using Density Functional Theory with the SCAN exchange-correlation functional.
Computation-Ready Experimental Metal-Organic Frameworks (CoRE MOF) database containing experimental structures derived from crystallographic archives, optimized and prepared for molecular simulation.
Open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers. Serving as a canonical crystal-structure backbone for CIF-centric linking and cross-dataset structure identity.