University of Georgia | Athens, GA
Welcome to the official GitHub organization for the Center for Computational Quantum Chemistry (CCQC).
Our research and software development are driven by two primary goals:
- Method Development: The development of new theoretical and computational methods for the study of the electronic structure of molecules.
- Chemical Application: The application of our new theoretical and computational methods (as well as those of others) to the solution of important problems in chemistry.
In addition to contributing to a number of community open-source projects, we maintain several projects aimed at modernizing computational chemistry workflows and accelerating potential energy surface generation.
Highlighted Projects:
- CMA A python library for computing highly accurate Hessians with linear scaling at the targeted level of theory.
- PES-Learn A machine learning package designed to automate the construction of high-dimensional potential energy surfaces (PES) from ab initio datasets.
- CHEMVP An open source QT library for creating publication quality figurs of molecular structures
- Molsym An open source python library for handling molecular symmetry including Non-Abelian point groups
- Quax A python library built on JAX for obtaining molecular energy derivatives via automatic differentiation.
We welcome contributions from the broader community and hope that the software contained herein is of benefit.
