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NWChem: Open Source High-Performance Computational Chemistry

Torchani ⭐ 411

Accurate Neural Network Potential on PyTorch

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

Atoms In Molecules Neural Network Potential

Chemtools ⭐ 16

Python tools for quantum chemical calculations

Turbomoleio ⭐ 12

Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.

A python package designed to communicate among various chemical and materials calculational tools

Create, use, and analyze machine learning potentials within the many-body expansion framework.

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