alchemlyb
Makes alchemical free energy calculations easier by leveraging the full power and flexibility of the PyData stack.
- Repository
- github.com/alchemistry/alchemlyb
Source attribution
- Awesome Python Chemistry — github.com/alchemistry/alchemlyb
Related resources
Quantum chemisttry web platform that brings all the necessary tools to perform quantum chemistry in a user-friendly web interface.
A representation of variables appearing in models in the environmental research space.
NIST's open-source platform for data-driven atomistic materials design, integrating DFT datasets (JARVIS-DFT), machine learning property prediction (JARVIS-ML), and a comprehensive leaderboard for benchmarking materials AI methods across the periodic table (384+ stars)
atomate2 is a library of computational materials science workflows.
A library containing basis sets for use in quantum chemistry calculations. In addition, this library has functionality for manipulation of basis set data.
End-to-end molecular dynamics engine built on PyTorch, enabling differentiable simulations with neural network potentials and GPU acceleration for machine learning-accelerated molecular dynamics (MIT License, 707+ stars)