CalcUS
Quantum chemisttry web platform that brings all the necessary tools to perform quantum chemistry in a user-friendly web interface.
README
CalcUS - Quantum Chemistry Web Platform CalcUS brings all the necessary tools to perform quantum chemistry in a user-friendly web interface. It strives for simplicity, clarity and efficiency. This project is developed by the Legault group at the Université de Sherbrooke (Sherbrooke, Canada). Documentation and an overview of the platform are available on ReadTheDocs. Updating from Version 1.2.1 Due to major changes in the underlying code, it is not possible to migrate the database to CalcUS…
- Repository
- github.com/cyllab/calcus
Source attribution
- GitHub — github.com/cyllab/calcus
- Awesome Python Chemistry — github.com/cyllab/calcus
Related resources
Deep learning library for Chemistry based on Tensorflow
Cross-platform library for differentiable programming of quantum computers with automatic differentiation, enabling hybrid quantum-classical machine learning for quantum chemistry, quantum physics, and NISQ algorithm research (Xanadu, 3k+ stars)
E(3)-equivariant neural network interatomic potentials achieving DFT accuracy with up to 1000× less training data than invariant models, foundational architecture behind MACE and Allegro (Harvard, MIT, Nature Communications 2022)
OpenChem is a deep learning toolkit for Computational Chemistry with PyTorch backend.
A Python package for protein dynamics analysis
A library for building, manipulating, analyzing and automatic design of molecules, including a genetic algorithm.