colabfit/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
---
### <details><summary>Cite this dataset </summary>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</details>
#### 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_q1zgft23gdbl_0
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<br><hr>
# 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
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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).
<br>
#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet)
- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema)
- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema)
- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema)
- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)