Add MTPu_2023 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: MTPu 2023
+---
+### <details><summary>Cite this dataset </summary>Zongo, K., Sun, H., Ouellet-Plamondon, C., and Beland, L. K. _MTPu 2023_. ColabFit, 2024. https://doi.org/10.60732/41115bd2</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_326i4urabisb_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+MTPu 2023  
+### Description  
+A comprehensive database generated using density functional theory simulations, encompassing a wide range of crystal structures, point defects, extended defects, and disordered structure.  
+### Dataset authors  
+Karim Zongo, Hao Sun, Claudiane Ouellet-Plamondon, Laurent Karim Beland  
+### Publication  
+https://doi.org/10.1038/s41524-024-01390-8  
+### Original data link  
+https://gitlab.com/Kazongogit/MTPu  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+1061  
+### Number of atoms  
+71594  
+### Elements included  
+O, Si  
+### 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 sha256:6ee16be336e9bceb62c6110cf7ff2b576a02e8350da17c4295ec14f3b6569b1a
+size 2774749

cs/cs_0.parquet

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+oid sha256:a25e73eb7c3ce617cada34bff76cdd12dd66482f6fb5619b07d2cbaf4a79ba2c
+size 7641

cs_co_map/cs_co_map_0.parquet

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+oid sha256:c5717e1a7ac9392909214ddeb146ae1767303a380a1cb59e0ff9788bdb9176cd
+size 14739

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:4c1b5f0724821a660a7c9d7c1f5c334ef994bf5622674a4456b014642e0c3252
+size 16797