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Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
DCT (discrete cosine transform) functions for pytorch
Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
atomate2 is a library of computational materials science workflows
A collection of Nerual Network Models for chemistry
A collection of Fast Fourier Transform algorithms implemented in C++20.
Full public release of large scale and linear scaling DFT code CONQUEST
GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
Exchange correlation functionals translated from libxc to jax
PySCF on IPU