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 8 of 8 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.
High-throughput Density Functional Theory (DFT) property database for 2D low-dimensional materials calculated using the OptB88vDW functional. Fills a critical dimensionality gap.
High-throughput Density Functional Theory (DFT) property database for 3D materials calculated using the OptB88vDW functional. Contains electronic, elastic, vibrational, and piezoelectric properties for over 75,000 structures.
Superconductivity benchmark database containing calculated superconducting transition temperature (Tc) values, Eliashberg functions, and electron-phonon coupling properties for 3D materials.