Add Chig-AIMD_scaffold_val files

README.md

@@ -0,0 +1,55 @@
+---
+configs:
+- config_name: default
+  data_files: "co/*.parquet"
+- config_name: info
+  data_files: "ds.parquet"
+license: cc-by-4.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: Chig-AIMD scaffold val
+---
+### <details><summary>Cite this dataset </summary>Wang, T., He, X., Li, M., Shao, B., and Liu, T. _Chig-AIMD scaffold val_. ColabFit, 2023. https://doi.org/10.60732/c182723b</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_mzz13lim5qfi_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+Chig-AIMD scaffold val  
+### Description  
+Validation configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.  
+### Dataset authors  
+Tong Wang, Xinheng He, Mingyu Li, Bin Shao, Tie-Yan Liu  
+### Publication  
+https://doi.org/10.6084/m9.figshare.22786730.v4  
+### Original data link  
+https://doi.org/10.1038/s41597-023-02465-9  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+198978  
+### Number of atoms  
+33030348  
+### Elements included  
+C, H, N, O  
+### 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

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:e33bf96db88d8f4299e0155c289a927c75f27e93f74cad4ef6d67047f8582dca
+size 1566725980

ds.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:7fec6e636ab2705dd6e2bd754903872bbce32e7915374d879e390a2cbb5510d1
+size 17704