Dataset
Massive_Atomic_Diversity_MAD_train
Download Original Data files
68.1 MB
Download Dataset Parquet files
97.6 MB
Species content of dataset
| Name | Massive_Atomic_Diversity_MAD_train |
|---|---|
| Extended ID | Massive_Atomic_Diversity_MAD_train__Mazitov-Chorna-Fraux-Bercx-Pizzi-De-Ceriotti__DS_h8s4lfyits34_0 |
| Description | The training split of the MAD (Massive Atomic Diversity) dataset. 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/f5b6ea1b
https://commons.datacite.org/doi.org/10.60732/f5b6ea1b https://doi.datacite.org/dois/10.60732%2Ff5b6ea1b https://doi.org/10.60732/f5b6ea1b Cite as: Mazitov, A., Chorna, S., Fraux, G., Bercx, M., Pizzi, G., De, S., and Ceriotti, M. "Massive Atomic Diversity MAD train." ColabFit, 2025. https://doi.org/10.60732/f5b6ea1b. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ag (0.42%)
Al (0.86%) Ar (0.01%) As (0.66%) Au (0.28%) B (0.95%) Ba (0.39%) Be (0.26%) Bi (0.47%) Br (0.85%) C (13.52%) Ca (0.75%) Cd (0.42%) Ce (0.01%) Cl (2.48%) Co (0.62%) Cr (0.38%) Cs (0.69%) Cu (0.8%) Dy (0.01%) Er (0.01%) Eu (0.01%) F (3.59%) Fe (0.7%) Ga (0.59%) Gd (0.01%) Ge (0.82%) H (18.63%) He (0.02%) Hf (0.42%) Hg (0.32%) Ho (0.01%) I (0.85%) In (0.45%) Ir (0.25%) K (1.09%) Kr (0.01%) La (0.01%) Li (0.86%) Lu (0.01%) Mg (0.5%) Mn (0.5%) Mo (0.51%) N (5.84%) Na (1.01%) Nb (0.6%) Nd (0.01%) Ne (0.01%) Ni (0.83%) O (19.2%) Os (0.11%) P (1.63%) Pb (0.47%) Pd (0.45%) Pm (0.01%) Po (0.02%) Pr (0.01%) Pt (0.33%) Rb (0.56%) Re (0.22%) Rh (0.29%) Rn (0.01%) Ru (0.2%) S (3.2%) Sb (0.58%) Sc (0.38%) Se (1.48%) Si (1.17%) Sm (0.01%) Sn (0.57%) Sr (0.71%) Ta (0.39%) Tb (0.01%) Tc (0.07%) Te (0.76%) Ti (0.61%) Tl (0.4%) Tm (0.01%) V (0.55%) W (0.29%) Xe (0.04%) Y (0.67%) Yb (0.01%) Zn (0.61%) Zr (0.66%) |
| Number of Configurations | 76,482 |
| Number of Atoms | 2,064,229 |
| 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_h8s4lfyits34_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.