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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Showing 5 of 5 published datasets. More load as you scroll.
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.
Thermodynamic subset of the Alexandria PBEsol database containing ground-state energy, formation energy, and stability distance values relative to the convex hull. Excellent for fast phase stability checks.
Computational database of phonon dispersions, vibrational properties, and electron-phonon coupling matrices calculated using DFT with PBEsol. Complements structural corpora with transport-relevant property metrics.
High-throughput computational database of structural geometries and thermodynamic properties of materials optimized using Density Functional Theory with the SCAN exchange-correlation functional.