#

qcelemental

Here are 2 public repositories matching this topic...

Diegovzl / Python-Processing-Organic-Molecules

Use Python tools to process chemical structures of neutral organic molecules.

data-science numpy pandas python3 qcelemental

Updated Sep 21, 2022
Jupyter Notebook

MolSSI / mmic_qcschema

Tactic MMIC translator for QCSchema/MMSchema

quantum-mechanics molecular-dynamics standards interoperability quantum-chemistry converters molecular-mechanics mmschema mmelemental qcschema qcelemental

Updated Sep 21, 2021
Python

Improve this page

Add a description, image, and links to the qcelemental topic page so that developers can more easily learn about it.

Curate this topic

Add this topic to your repo

To associate your repository with the qcelemental topic, visit your repo's landing page and select "manage topics."