Molecular QM Models

Version: v0.6.1

Author(s): Wolfgang Wenzel, Phillip Dullinger

SimStack molecular quantum mechanics molecular models conformer analysis

Shared molecular data models for electronic-structure calculations in SimStack, including molecules, quantum-mechanical inputs and results, and nodes for importing molecule lists, building molecular databases and analysing conformer diversity.

Source:: https://github.com/simstack/molecular_qm_models

README.md

molecular_qm_models

Definitions of base classes for molecular electronic structure calculations in simstack