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README.md

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+---
+configs:
+- config_name: default
+license: cc-by-4.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: carbon-24_new
+---
+### Description  
+The following datasets and dataset splits have been cultivated from carbon-24 (Pickard 2020, doi: 10.24435/materialscloud:2020.0026/v1).  
+
+#### carbon-24_unique
+Totaling 4,250 unique carbon structures cultivated from the carbon-24 dataset. Duplicates were identified using StructureMatcher, which allows for improper rotations to find mappings between structures, and as such one of each enantiomorph pair was also removed in the creation of this dataset.  
+  
+carbon-24_unique/train.xyz: 2550 structures  
+carbon-24_unique/val.xyz: 850 structures  
+carbon-24_unique/test.xyz: 850 structures  
+  
+### carbon-24_unique_Nsplit
+Identical to carbon-24_new, but split according to the number of atoms per unit cell N. The splits were done in both a low-to-high and high-to-low fashion across train, validation, and test set construction (in that order).  
+  
+low_to_high/train.xyz: 2280 structures with N=6–10  
+low_to_high/val.xyz: 1159 structures with N=12–14  
+low_to_high/test.xyz: 811 structures with N=16—24  
+  
+high_to_low/train.xyz: 2633 structures with N=10–24  
+high_to_low/val.xyz: 792 structures with N=8  
+high_to_low/test.xyz: 825 structures with N=6  
+  
+
+
+### License  
+CC-BY-4.0  

high_to_low/test.parquet

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high_to_low/train.parquet

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high_to_low/val.parquet

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random_split/carbon-24_unique_test.parquet

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random_split/carbon-24_unique_val.parquet

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