Dataset
Massive_Atomic_Diversity_MAD_bench_mptrj
Download Original Data files
1.9 MB
Species content of dataset
| Name | Massive_Atomic_Diversity_MAD_bench_mptrj |
|---|---|
| Extended ID | Massive_Atomic_Diversity_MAD_bench_mptrj__Mazitov-Chorna-Fraux-Bercx-Pizzi-De-Ceriotti__DS_x44bl0q0dyxr_0 |
| Description | The MAD benchmark dataset, containing a selection of MAD test, MPtrj, Alexandria, SPICE, MD22 and OC2020 datasets, computed with MPtrj DFT settings. Part of the MAD (Massive Atomic Diversity) dataset family. From the creators: Starting from relatively small sets of stable structures, the dataset is built to contain “massive atomic diversity” (MAD) by aggressively distorting these configurations, with near-complete disregard for the stability of the resulting configurations. The electronic structure details, on the other hand, are chosen to maximize consistency rather than to obtain the most accurate prediction fora given structure, or to minimize computational effort. The MAD dataset we present here, despite containing fewer than 100k structures, has already been shown to enable training universal interatomic potentials that are competitive with models trained on traditional datasets with two to three orders of magnitude more structures. |
| Authors |
Arslan Mazitov Sofiia Chorna Guillaume Fraux Marnik Bercx Giovanni Pizzi Sandip De Michele Ceriotti |
| DOI |
10.60732/30653c33
https://commons.datacite.org/doi.org/10.60732/30653c33 https://doi.datacite.org/dois/10.60732%2F30653c33 https://doi.org/10.60732/30653c33 Cite as: Mazitov, A., Chorna, S., Fraux, G., Bercx, M., Pizzi, G., De, S., and Ceriotti, M. "Massive Atomic Diversity MAD bench mptrj." ColabFit, 2025. https://doi.org/10.60732/30653c33. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ag (0.53%)
Al (1.26%) As (0.45%) Au (0.46%) B (0.6%) Ba (0.36%) Be (0.11%) Bi (0.22%) Br (0.56%) C (30.49%) Ca (0.82%) Cd (0.5%) Ce (0.16%) Cl (0.89%) Co (0.54%) Cr (0.21%) Cs (0.25%) Cu (0.7%) Dy (0.29%) Er (0.35%) Eu (0.05%) F (1.21%) Fe (0.55%) Ga (0.78%) Gd (0.03%) Ge (0.51%) H (18.65%) He (0.0%) Hf (0.69%) Hg (0.31%) Ho (0.27%) I (0.48%) In (1.08%) Ir (0.51%) K (0.55%) Kr (0.0%) La (0.23%) Li (0.54%) Lu (0.11%) Mg (0.77%) Mn (0.4%) Mo (0.21%) N (4.86%) Na (0.64%) Nb (0.28%) Nd (0.2%) Ni (0.67%) Np (0.02%) O (8.83%) Os (0.25%) P (0.93%) Pb (0.31%) Pd (0.86%) Pm (0.04%) Pr (0.23%) Pt (0.68%) Pu (0.0%) Rb (0.2%) Re (0.35%) Rh (0.77%) Ru (0.58%) S (1.67%) Sb (0.77%) Sc (0.37%) Se (1.05%) Si (0.89%) Sm (0.2%) Sn (0.78%) Sr (0.72%) Ta (0.34%) Tb (0.1%) Tc (0.16%) Te (0.59%) Th (0.01%) Ti (0.81%) Tl (0.49%) Tm (0.22%) U (0.02%) V (0.39%) W (0.09%) Xe (0.01%) Y (0.62%) Yb (0.14%) Zn (0.7%) Zr (0.47%) |
| Number of Configurations | 2,114 |
| Number of Atoms | 58,755 |
| Publication Link | https://doi.org/10.48550/arXiv.2506.19674 |
| Data Source Link | https://doi.org/10.24435/materialscloud:vd-e8 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_x44bl0q0dyxr_0 |
| Downloads | 0 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.