Name: Massive Atomic Diversity MAD-1.5 PBE
License: CC-BY-4.0

Dataset

Massive_Atomic_Diversity_MAD-1.5_PBE

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Species content of dataset

Name :

Massive_Atomic_Diversity_MAD-1.5_PBE

Authors :

Cesare Malosso, Filippo Bigi, Paolo Pegolo, Joseph W. Abbott, Philip Loche, Mariana Rossi, Michele Ceriotti, Arslan Mazitov

Description :

A subset of the MAD-1.5 (Massive Atomic Diversity version 1.5) structures recomputed with the PBE GGA functional, covering the MAD-1 subsets (MC3D, MC3D-rattled, MC3D-random, MC3D-surface, MC3D-cluster, MC2D, SHIFTML-molcrys, SHIFTML-molfrags) plus monomers and MC3D-random-extended from the new MAD-1.5 subsets. All DFT settings are consistent with the r2SCAN calculations: FHI-aims (version 250806) all-electron code with tight NAO basis sets (species defaults 2020), 8 Angstrom^-1 k-point density for periodic systems, Gaussian smearing of 0.05 eV, and SCF convergence thresholds of 1e-6 eV (energy), 1e-4 eV/Angstrom (forces), and 1e-5 e*a0^-3 (electron density). Cross-validation splits are consistent with the r2SCAN train/val/test splits; this file contains all three splits combined. PBE targets were used in PET-MAD-1.5 model training with separate prediction heads alongside r2SCAN targets, improving force accuracy by approximately 25% relative to r2SCAN-only training. As a lower level of theory, this dataset is less carefully curated than the primary r2SCAN dataset; PBE heads are discarded from the final released models.

DOI :

https://doi.org/None https://commons.datacite.org/doi.org/None

Cite As :

Malosso, C., Bigi, F., Pegolo, P., Abbott, J. W., Loche, P., Rossi, M., Ceriotti, M., and Mazitov, A. "Massive Atomic Diversity MAD-1.5 PBE." ColabFit, 2026. https://doi.org/None.

ColabFit ID :

DS_zs8bsrqnmyn0_0

Extended ID :

Massive_Atomic_Diversity_MAD-1.5_PBE__Malosso-Bigi-Pegolo-Abbott-Loche-Rossi-Ceriotti-Mazitov__DS_zs8bsrqnmyn0_0

Date Added :

2026-05-21

License :

CC-BY-4.0

Downloads :

Num. Configurations :

101,493

Num. Atoms :

2,620,250

Calculated Property Types :

atomic_forces atomization_energy cauchy_stress energy

Elements :

Ac (0.03%) Ag (0.45%) Al (0.86%) Am (0.03%) Ar (0.04%) As (0.67%) At (0.03%) Au (0.29%) B (0.93%) Ba (0.41%) Be (0.28%) Bi (0.48%) Bk (0.03%) Br (0.87%) C (13.3%) Ca (0.76%) Cd (0.42%) Ce (0.04%) Cf (0.03%) Cl (2.43%) Cm (0.03%) Co (0.62%) Cr (0.4%) Cs (0.7%) Cu (0.81%) Dy (0.03%) Er (0.04%) Es (0.03%) Eu (0.03%) F (3.49%) Fe (0.69%) Fm (0.03%) Fr (0.03%) Ga (0.61%) Gd (0.03%) Ge (0.81%) H (18.19%) He (0.04%) Hf (0.42%) Hg (0.33%) Ho (0.03%) I (0.85%) In (0.46%) Ir (0.27%) K (1.09%) Kr (0.04%) La (0.04%) Li (0.86%) Lu (0.04%) Md (0.03%) Mg (0.51%) Mn (0.52%) Mo (0.54%) N (5.72%) Na (1.0%) Nb (0.61%) Nd (0.04%) Ne (0.04%) Ni (0.82%) No (0.03%) Np (0.03%) O (18.48%) Os (0.13%) P (1.6%) Pa (0.03%) Pb (0.49%) Pd (0.47%) Pm (0.03%) Po (0.05%) Pr (0.04%) Pt (0.36%) Pu (0.03%) Ra (0.03%) Rb (0.58%) Re (0.24%) Rh (0.31%) Rn (0.04%) Ru (0.22%) S (3.14%) Sb (0.62%) Sc (0.41%) Se (1.49%) Si (1.16%) Sm (0.03%) Sn (0.58%) Sr (0.71%) Ta (0.41%) Tb (0.03%) Tc (0.09%) Te (0.79%) Th (0.03%) Ti (0.62%) Tl (0.42%) Tm (0.04%) U (0.03%) V (0.56%) W (0.32%) Xe (0.06%) Y (0.67%) Yb (0.04%) Zn (0.63%) Zr (0.69%)

Methods :

DFT-PBE

Software :

FHI-aims v250806

Publication Link :

https://doi.org/10.48550/arXiv.2603.02089

Data Source Link :

https://doi.org/10.24435/materialscloud:jc-9f

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

Name: Massive_Atomic_Diversity_MAD-1.5_PBE Extended ID: Massive_Atomic_Diversity_MAD-1.5_PBE__Malosso-Bigi-Pegolo-Abbott-Loche-Rossi-Ceriotti-Mazitov__DS_zs8bsrqnmyn0_0 Description: A subset of the MAD-1.5 (Massive Atomic Diversity version 1.5) structures recomputed with the PBE GGA functional, covering the MAD-1 subsets (MC3D, MC3D-rattled, MC3D-random, MC3D-surface, MC3D-cluster, MC2D, SHIFTML-molcrys, SHIFTML-molfrags) plus monomers and MC3D-random-extended from the new MAD-1.5 subsets. All DFT settings are consistent with the r2SCAN calculations: FHI-aims (version 250806) all-electron code with tight NAO basis sets (species defaults 2020), 8 Angstrom^-1 k-point density for periodic systems, Gaussian smearing of 0.05 eV, and SCF convergence thresholds of 1e-6 eV (energy), 1e-4 eV/Angstrom (forces), and 1e-5 e*a0^-3 (electron density). Cross-validation splits are consistent with the r2SCAN train/val/test splits; this file contains all three splits combined. PBE targets were used in PET-MAD-1.5 model training with separate prediction heads alongside r2SCAN targets, improving force accuracy by approximately 25% relative to r2SCAN-only training. As a lower level of theory, this dataset is less carefully curated than the primary r2SCAN dataset; PBE heads are discarded from the final released models. Authors: Cesare Malosso Filippo Bigi Paolo Pegolo Joseph W. Abbott Philip Loche Mariana Rossi Michele Ceriotti Arslan Mazitov DOI: None Calculated Property Types: atomic_forces atomization_energy cauchy_stress energy Elements: Ac (0.03%) Ag (0.45%) Al (0.86%) Am (0.03%) Ar (0.04%) As (0.67%) At (0.03%) Au (0.29%) B (0.93%) Ba (0.41%) Be (0.28%) Bi (0.48%) Bk (0.03%) Br (0.87%) C (13.3%) Ca (0.76%) Cd (0.42%) Ce (0.04%) Cf (0.03%) Cl (2.43%) Cm (0.03%) Co (0.62%) Cr (0.4%) Cs (0.7%) Cu (0.81%) Dy (0.03%) Er (0.04%) Es (0.03%) Eu (0.03%) F (3.49%) Fe (0.69%) Fm (0.03%) Fr (0.03%) Ga (0.61%) Gd (0.03%) Ge (0.81%) H (18.19%) He (0.04%) Hf (0.42%) Hg (0.33%) Ho (0.03%) I (0.85%) In (0.46%) Ir (0.27%) K (1.09%) Kr (0.04%) La (0.04%) Li (0.86%) Lu (0.04%) Md (0.03%) Mg (0.51%) Mn (0.52%) Mo (0.54%) N (5.72%) Na (1.0%) Nb (0.61%) Nd (0.04%) Ne (0.04%) Ni (0.82%) No (0.03%) Np (0.03%) O (18.48%) Os (0.13%) P (1.6%) Pa (0.03%) Pb (0.49%) Pd (0.47%) Pm (0.03%) Po (0.05%) Pr (0.04%) Pt (0.36%) Pu (0.03%) Ra (0.03%) Rb (0.58%) Re (0.24%) Rh (0.31%) Rn (0.04%) Ru (0.22%) S (3.14%) Sb (0.62%) Sc (0.41%) Se (1.49%) Si (1.16%) Sm (0.03%) Sn (0.58%) Sr (0.71%) Ta (0.41%) Tb (0.03%) Tc (0.09%) Te (0.79%) Th (0.03%) Ti (0.62%) Tl (0.42%) Tm (0.04%) U (0.03%) V (0.56%) W (0.32%) Xe (0.06%) Y (0.67%) Yb (0.04%) Zn (0.63%) Zr (0.69%) Methods: DFT-PBE Software: FHI-aims v250806 Number of Configurations: 101,493 Number of Atoms: 2,620,250 Publication Link: https://doi.org/10.48550/arXiv.2603.02089 Data Source Link: https://doi.org/10.24435/materialscloud:jc-9f

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