OneScience-Group/nanotube

nanotube Dataset Description The nanotube dataset is an extxyz dataset for carbon nanotube training and evaluation examples. It contains atomic coordinates, energies, and force data for carbon nanotube systems in different configurations and is a standard benchmark dataset for developing and validating machine-learned interatomic potential methods. The training file nanotube_large.xyz contains 4,000 frames, while the test file nanotube_test.xyz contains 1,032… See the full description on the dataset page: https://huggingface.co/datasets/OneScience-Group/nanotube.