Alexandria Family

8 datasets | 130M total configurations

Datasets belonging to, derived from, or including parts of the Alexandria Materials Database (https://alexandria.icams.rub.de/).

Overview

Datasets

Total Downloads

105K

Total Configurations

130M

Unique Elements

Property Types

Methods Used

Elements Included

89 Elements

Ac Ag Al Ar As Au B Ba Be Bi Br C Ca Cd Ce Cl Co Cr Cs Cu Dy Er Eu F Fe Ga Gd Ge H He Hf Hg Ho I In Ir K Kr La Li Lu Mg Mn Mo N Na Nb Nd Ne Ni Np O Os P Pa Pb Pd Pm Pr Pt Pu Rb Re Rh Ru S Sb Sc Se Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm U V W Xe Y Yb Zn Zr

Calculated Properties

5 Property Types

Energy (5 datasets) Energy Above Hull (3 datasets) Atomic Forces (5 datasets) Electronic Band Gap (3 datasets) Cauchy Stress (5 datasets)

Methods

2 Methods

DFT-PBE DFT-PBE+U

Software

1 Software

VASP

Related Families

3 Related Families

Member Datasets

8 Datasets

Format:

Dataset Name	Downloads	Configurations	Elements	Properties	Links
Alex_MP-20_test The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and...	117	67,521	76	2	View DOI
Alex_MP-20_train The train split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) an...	73	540,162	76	2	View DOI
Alex_MP-20_validation The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 202...	129	67,521	76	2	View DOI
Alexandria_geometry_optimization_paths_PBE_1D The Alexandria Materials Database contains theoretical crystal structures in 1D, 2D and 3D discovered by machine learnin...	264	614,833	74	3	View DOI
Alexandria_geometry_optimization_paths_PBE_2D The Alexandria Materials Database contains theoretical crystal structures in 1D, 2D and 3D discovered by machine learnin...	3,662	11,742,482	84	3	View DOI
Alexandria_geometry_optimization_paths_PBE_3D The Alexandria Materials Database contains theoretical crystal structures in 1D, 2D and 3D discovered by machine learnin...	101,296	106,825,218	89	3	View DOI
sAlex_train The training split of sAlex. sAlex is a subsample of the Alexandria dataset that was used to fine tune the OMat24 (Open ...	101	10,345,613	89	3	View DOI
sAlex_validation The validation split of sAlex. sAlex is a subsample of the Alexandria dataset that was used to fine tune the OMat24 (Ope...	138	547,885	86	3	View DOI