Differentiable Quantum Chemistry (only Differentiable Density Functional...
Python package to analyse electron density & electrostatic potential grids
Materials Learning Algorithms. A framework for machine learning material...
A library of ultrasoft and PAW pseudopotentials
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espress...
In silico chemical library engine for high-accuracy chemical property pr...
GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN
Some python workbooks with various topics from Computational Physics
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic com...
A physics computational framework for python and ipython
Python tool to manipulate Gaussian cube files
Python tools for automating routine tasks encountered when running quant...
Positive and Unlabeled Materials Machine Learning (pumml) is a code that...
Extended DeepH (xDeepH) method for magnetic materials.
MultiResolution Chemistry