Massive_Atomic_Diversity Family

9 datasets | 417K total configurations

Datasets from the Massive Atomic Diversity (MAD) dataset series, covering versions 1 and 1.5. Broadly applicable atomistic ML training datasets spanning 102 chemical elements.

Overview

Datasets

Total Downloads

304

Total Configurations

417K

Unique Elements

102

Property Types

Methods Used

Elements Included

102 Elements

Ac Ag Al Am Ar As At Au B Ba Be Bi Bk Br C Ca Cd Ce Cf Cl Cm Co Cr Cs Cu Dy Er Es Eu F Fe Fm Fr Ga Gd Ge H He Hf Hg Ho I In Ir K Kr La Li Lu Md Mg Mn Mo N Na Nb Nd Ne Ni No Np O Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rh Rn 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

4 Property Types

Energy (9 datasets) Atomization Energy (4 datasets) Atomic Forces (9 datasets) Cauchy Stress (9 datasets)

Methods

3 Methods

DFT-PBE DFT-PBEsol DFT-r2SCAN

Software

2 Software

FHI-aims v250806 VASP

Member Datasets

9 Datasets

Format:

Dataset Name	Downloads	Configurations	Elements	Properties	Links
Massive_Atomic_Diversity_MAD-1.5_PBE A subset of the MAD-1.5 (Massive Atomic Diversity version 1.5) structures recomputed with the PBE GGA functional, coveri...	18	101,493	102	4	View DOI
Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Test Test split of the MAD-1.5 (Massive Atomic Diversity version 1.5) dataset, a highly curated collection designed for train...	35	18,314	102	4	View DOI
Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Train Training split of the MAD-1.5 (Massive Atomic Diversity version 1.5) dataset, a highly curated collection designed for t...	75	180,174	102	4	View DOI
Massive_Atomic_Diversity_MAD-1.5_r2SCAN_Val Validation split of the MAD-1.5 (Massive Atomic Diversity version 1.5) dataset, a highly curated collection designed for...	18	18,305	102	4	View DOI
Massive_Atomic_Diversity_MAD_bench_mad The MAD benchmark dataset, containing a selection of MAD test, MPtrj, Alexandria, SPICE, MD22 and OC2020 datasets, compu...	40	1,884	81	3	View DOI
Massive_Atomic_Diversity_MAD_bench_mptrj The MAD benchmark dataset, containing a selection of MAD test, MPtrj, Alexandria, SPICE, MD22 and OC2020 datasets, compu...	28	2,114	85	3	View DOI
Massive_Atomic_Diversity_MAD_test The test split of the MAD (Massive Atomic Diversity) dataset. From the creators: Starting from relatively small sets of ...	30	9,546	85	3	View DOI
Massive_Atomic_Diversity_MAD_train The training split of the MAD (Massive Atomic Diversity) dataset. From the creators: Starting from relatively small sets...	33	76,482	85	3	View DOI
Massive_Atomic_Diversity_MAD_val The validation split of the MAD (Massive Atomic Diversity) dataset. From the creators: Starting from relatively small se...	27	9,566	85	3	View DOI