MatPES-RSCAN-2025.1

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: bsd-3-clause
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: MatPES-RSCAN-2025.1

Cite this dataset
Kaplan, A. D., Liu, R., Qi, J., Ko, T. W., Deng, B., Riebesell, J., Ceder, G., Persson, K. A., and Ong, S. P. MatPES-RSCAN-2025.1. ColabFit, 2025. https://doi.org/None

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Dataset Name

MatPES-RSCAN-2025.1

Description

MatPES (Materials Potential Energy Surface) is a foundational PES dataset developed collaboratively by the Materials Virtual Lab and Materials Project. The v2025.1 r2SCAN release contains structures sampled via the DIRECT method from 300 K NpT molecular dynamics simulations seeded from Materials Project entries. Static DFT calculations were performed using VASP with the r2SCAN meta-GGA functional and MatPESStaticSet convergence settings optimized for energy, force, and stress calculations. There is a companion dataset calculated with the PBE functional (MatPES-PBE-2025.1).

Dataset authors

Aaron D. Kaplan, Runze Liu, Ji Qi, Tsz Wai Ko, Bowen Deng, Janosh Riebesell, Gerbrand Ceder, Kristin A. Persson, Shyue Ping Ong

Publication

https://doi.org/10.48550/arXiv.2503.04070

Original data link

https://matpes.ai/

License

BSD-3-Clause

Number of unique molecular configurations

387856

Number of atoms

3059679

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, 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 Kaplan, A. D., Liu, R., Qi, J., Ko, T. W., Deng, B., Riebesell, J., Ceder, G., Persson, K. A., and Ong, S. P. MatPES-RSCAN-2025.1. ColabFit, 2025. https://doi.org/None