Add HEA25S_high_entropy_alloys files

README.md

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+---
+configs:
+- config_name: default
+  data_files: "co/*.parquet"
+- config_name: info
+  data_files: "ds.parquet"
+- config_name: configuration_sets
+  data_files: "cs/*.parquet"
+- config_name: config_set_mapping
+  data_files: "cs_co_map/*.parquet"
+license: cc-by-4.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: HEA25S high entropy alloys
+---
+### <details><summary>Cite this dataset </summary>Mazitov, A., Springer, M. A., Lopanitsyna, N., Fraux, G., De, S., and Ceriotti, M. _HEA25S high entropy alloys_. ColabFit, 2024. https://doi.org/10.60732/3c5c6e72</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_d5zht3ykr8hi_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+HEA25S high entropy alloys  
+### Description  
+Dataset from "Surface segregation in high-entropy alloys from alchemical machine learning: dataset HEA25S". Includes 10000 bulk HEA structures (Dataset O), 2640 HEA surface slabs (Dataset A), together with 1000 bulk and 1000 surface slabs snapshots from the molecular dynamics (MD) runs (Datasets B and C), and 500 MD snapshots of the 25 elements Cantor-style alloy surface slabs. These splits, along with their respective train, test, and validation splits, are included as configuration sets.  
+### Dataset authors  
+Arslan Mazitov, Maximilian A. Springer, Nataliya Lopanitsyna, Guillaume Fraux, Sandip De, Michele Ceriotti  
+### Publication  
+https://doi.org/10.1088/2515-7639/ad2983  
+### Original data link  
+https://doi.org/10.24435/materialscloud:ps-20  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+15004  
+### Number of atoms  
+633387  
+### Elements included  
+Ag, Au, Co, Cr, Cu, Fe, Hf, Ir, Lu, Mn, Mo, Nb, Ni, Pd, Pt, Rh, Ru, Sc, Ta, Ti, V, W, Y, Zn, Zr  
+### Properties included  
+energy, atomic forces, 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 sha256:9a898237cea33857d42d4e6f00cb899b0978793ba93b0361b442ca4d7101ceda
+size 26860269

cs/cs_0.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:50e3221521c9d852724de7e5950b6c334042a0d8989269aa08a782b52ba81e69
+size 16739

cs_co_map/cs_co_map_0.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:416f067073d529752aab37e8f445ee07ee98f59966eb6f88982d40f3aa7bda3a
+size 193952

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:ba770df95603ad0bf2656ecb17000a3c19397f4d351dae09e39129ecade12dcd
+size 18679