THEMol is a new large dataset of torsion, Hessian, energy, and multipole data from DFT for closed-shell organic molecules, organized into five subsets for use in molecular potential development.
Anstine, Roman Zubatyuk, and Olexandr Isayev
2 Pith papers cite this work. Polarity classification is still indexing.
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Pith papers citing it
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physics.chem-ph 2years
2026 2verdicts
UNVERDICTED 2representative citing papers
mlip v2 is a new software release that integrates API redesign, e3j backend, eSEN model, improved charge modeling, and expanded simulation capabilities to support larger-scale molecular modeling.
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THEMol dataset: Torsion, Hessian, and Energy of Molecules
THEMol is a new large dataset of torsion, Hessian, energy, and multipole data from DFT for closed-shell organic molecules, organized into five subsets for use in molecular potential development.
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Machine Learning Interatomic Potentials: Advancing Open-Source Software for Efficient and Scalable Molecular Simulation
mlip v2 is a new software release that integrates API redesign, e3j backend, eSEN model, improved charge modeling, and expanded simulation capabilities to support larger-scale molecular modeling.