Add JARVIS_ALIGNN_FF files

README.md

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+---
+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: JARVIS ALIGNN FF
+---
+### <details><summary>Cite this dataset </summary>Choudhary, K., DeCost, B., Major, L., Butler, K., Thiyagalingam, J., and Tavazza, F. _JARVIS ALIGNN FF_. ColabFit, 2023. https://doi.org/10.60732/45deafd8</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_720rbshv96l1_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+JARVIS ALIGNN FF  
+### Description  
+The JARVIS_ALIGNN_FF dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset is a subset of the JARVIS DFT dataset, filtered to contain just the first, last, middle, maximum energy and minimum energy structures. Additionally, calculation run snapshots are filtered for uniqueness, and the dataset contains only perfect structures. DFT energies, stresses and forces in this dataset were used to train an atomisitic line graph neural network (ALIGNN)-based FF model. JARVIS is a set of tools and datasets built to meet current materials design challenges.  
+### Dataset authors  
+Kamal Choudhary, Brian DeCost, Lily Major, Keith Butler, Jeyan Thiyagalingam, Francesca Tavazza  
+### Publication  
+https://doi.org/10.1039/D2DD00096B  
+### Original data link  
+https://ndownloader.figshare.com/files/38522315  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+304146  
+### Number of atoms  
+3178329  
+### 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  
+<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 sha256:4cf306b7d771f9e506eeef899791c8e3e5539418df2bdfdc3eaa81f8aa1e1240
+size 214913180

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:be029d8b45c53852c5a543e8c82a817f4a4603d03a23b0f9e4bb29e5c1ef4259
+size 19993