colabfit/MP-ALOE

Cite this dataset

Kuner, M. C., Kaplan, A. D., Persson, K. A., Asta, M., and Chrzan, D. C. MP-ALOE. ColabFit, 2025. https://doi.org/None

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_k14lrwu6r2mo_0

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Dataset Name

MP-ALOE

Description

MP-ALOE is a dataset of nearly 1 million DFT calculations computed with the r2SCAN meta-generalized gradient approximation, covering 89 elements. The dataset was constructed using active learning via Query by Committee (QBC) and downsampling via the DIRECT method, and primarily consists of off-equilibrium structures. Initial structures were generated by elemental substitution into prototype structures from the ICSD and Materials Project databases (restricted to 2-8 atoms and up to ternary compositions). QBC used an ensemble of interatomic potentials (initially MACE-MP-0, CHGNet, and M3GNet, followed by iteratively trained MACE models) to select structures with energy uncertainty exceeding 100 meV/atom, force uncertainty exceeding 100 meV/Å, or stress uncertainty exceeding 100 meV/ų. DIRECT downsampling reduced approximately 500,000 selected structures to approximately 125,000 for DFT calculation. Near-equilibrium structures from the Materials Project (up to 3 elements, up to 32 atoms, approximately 30,000 structures) were recalculated with identical DFT settings. A two-stage VASP workflow was applied: an initial static calculation using PBE, followed by r2SCAN relaxation for three ionic steps. In total, 909,792 frames from 303,264 structure relaxations are included. DFT calculations used projector-augmented wave (PAW) potentials, a 680 eV plane-wave cutoff, and KSPACING=0.2, with additional parameters from the MP24RelaxSet in pymatgen. Calculations were managed by the atomate2 workflow package.

Dataset authors

Matthew C. Kuner, Aaron D. Kaplan, Kristin A. Persson, Mark Asta, Daryl C. Chrzan

Publication

https://doi.org/10.1038/s41524-025-01834-9

Original data link

https://figshare.com/articles/dataset/MP_ALOE_An_r2SCAN_dataset_for_universal_machine_learning_interatomic_potentials/29452190

License

CC-BY-4.0

Number of unique molecular configurations

909789

Number of atoms

5891262

Elements included

Ac, 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, Np, O, Os, P, Pa, Pb, Pd, Pm, Pr, Pt, Pu, Rb, Re, Rh, 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

Properties included

energy, atomic forces, electronic band gap, cauchy stress

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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).
  

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

• Parquet parsing: example code
• Dataset info schema
• Configuration schema
• Configuration set schema
• Configuration set to configuration mapping schema