Datasets:

colabfit
/

Massive_Atomic_Diversity_MAD_test

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: Massive Atomic Diversity MAD test

Cite this dataset
Mazitov, A., Chorna, S., Fraux, G., Bercx, M., Pizzi, G., De, S., and Ceriotti, M. Massive Atomic Diversity MAD test. ColabFit, 2025. https://doi.org/10.60732/e55c4ce1

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_s05lflv67rsn_0

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

https://materials.colabfit.org

Dataset Name

Massive Atomic Diversity MAD test

Description

The test 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.

Dataset authors

Arslan Mazitov, Sofiia Chorna, Guillaume Fraux, Marnik Bercx, Giovanni Pizzi, Sandip De, Michele Ceriotti

Publication

https://doi.org/10.48550/arXiv.2506.19674

Original data link

https://doi.org/10.24435/materialscloud:vd-e8

License

CC-BY-4.0

Number of unique molecular configurations

9546

Number of atoms

259376

Elements included

Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, He, Hf, Hg, Ho, I, In, Ir, K, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ne, Ni, O, Os, P, Pb, Pd, Pm, Po, Pr, Pt, Rb, Re, Rh, Rn, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Ti, Tl, Tm, V, W, Xe, Y, Yb, Zn, Zr

Properties included

energy, atomic forces, cauchy stress

Usage

ds.parquet : Aggregated dataset information.
co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

Cite this dataset Mazitov, A., Chorna, S., Fraux, G., Bercx, M., Pizzi, G., De, S., and Ceriotti, M. Massive Atomic Diversity MAD test. ColabFit, 2025. https://doi.org/10.60732/e55c4ce1