Add MatPES-R2SCAN-2025.2 files

README.md

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+---
+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-R2SCAN-2025.2
+---
+### <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-R2SCAN-2025.2_. ColabFit, 2026. 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_1  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+MatPES-R2SCAN-2025.2  
+### Description  
+MatPES (Materials Potential Energy Surface) is a foundational PES dataset developed collaboratively by the Materials Virtual Lab and the Materials Project. The v2025.2 r2SCAN release contains 386,544 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. v2025.2 removes a small number of duplicated structures present in v2025.1, and the original files add Bader charges and Bader magnetic moments per atom. The previous version of this dataset (MatPES-R2SCAN-2025.1) is available from ColabFit. There is a companion dataset calculated with the PBE functional (MatPES-PBE-2025.2).  
+### 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  
+386520  
+### Number of atoms  
+3049029  
+### 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, formation energy, atomic forces, electronic band gap, cauchy stress  
+<br>
+<hr>  
+
+# 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)  

co/co_0.parquet

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+oid sha256:09b4d9ff7cdb7879bed43a4987f7384af5848ae8ce4965edc2259b818ff035d5
+size 250328782

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:0c9a5dd999366219581c8849c6e455d8e3445c7521b7fcf5994090051096deaf
+size 20935