Massive_Atomic_Diversity_MAD_v1.5 Family

4 datasets | 318K total configurations

Train, test and validation splits of the Massive Atomic Diversity v1.5 (MAD-1.5) dataset, computed with r2SCAN and PBE functionals in FHI-aims. Covers 102 chemical elements across 14 structural subsets.

Overview

Datasets

4

Total Downloads

146

Total Configurations

318K

Unique Elements

102

Property Types

4

Methods Used

2

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

Methods

2 Methods
DFT-PBE DFT-r2SCAN

Software

1 Software
FHI-aims v250806

Member Datasets

4 Datasets
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