initial-geometries

There are 0 repository under initial-geometries topic.

Ramprasad-Group / PSP
PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
polymer structure-prediction initial-geometries smiles-strings lammps-input vasp-poscar autonomous-model-generator amorphous-model crystal-model infinite-polymer-chain loop-oligomer oligomer
Language:Jupyter Notebook 24