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ByteDance-Seed/
THEMol

Name: THEMol
Creator: ByteDance-Seed
License: https://spdx.org/licenses/CC-BY-NC-4.0.html

density-functional-theory

medicine

electrolytes

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	THEMol: Torsion, Hessian, Energy of Molecules




	
	Dataset Summary

THEMol is an open-source collection of quantum mechanical properties tailored for organic molecules. It provides large-scale density functional theory (DFT) data for exploring intramolecular potential energy surfaces, including optimized geometries, structural relaxation trajectories, torsion scans, constrained torsion relaxation trajectories, Hessian matrices, and MBIS-derived atomic properties. The dataset… See the full description on the dataset page: https://huggingface.co/datasets/ByteDance-Seed/THEMol.