polyGen generates polymer chain conformations in periodic boxes from repeat-unit SMILES, and reports bond, angle, and dihedral distribution fidelity on a held-out DFT test set.
Polymer structure predictor (psp): a python toolkit for predicting atomic-level structural models for a range of polymer geometries
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polyGen: A Learning Framework for Atomic-level Polymer Structure Generation
polyGen generates polymer chain conformations in periodic boxes from repeat-unit SMILES, and reports bond, angle, and dihedral distribution fidelity on a held-out DFT test set.