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autonomous-model-generator

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Ramprasad-Group / PSP

PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.

polymer structure-prediction vasp-poscar smiles-strings lammps-input oligomer initial-geometries autonomous-model-generator amorphous-model crystal-model infinite-polymer-chain loop-oligomer

Updated Jul 5, 2024
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