Stars
Dealing with slabs for first principles calculations of surfaces
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with…
corinwagen / pymsym
Forked from mcodev31/libmsymmolecular point group symmetry lib
A python module for manipulating cartesian and internal coordinates.
A game theoretic approach to explain the output of any machine learning model.
MatDeepLearn, package for graph neural networks in materials chemistry
A Rust and Python library/CLI application to generate amourphous silica interfaces.
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …
A module for ASE for elastic constants calculation.
FEniCS mechanics: A package for continuum mechanics simulations. To cite this software publication: https://www.sciencedirect.com/science/article/pii/S2352711018300979.
A Python library to calculate elastic properties of materials.
FAIR Chemistry's library of machine learning methods for chemistry
Welcome to my GitHub repository. I hope you enjoy solving these puzzles as much as I have enjoyed creating them.
Multi-Threading and Multi-Processing in Python on the Apple M1
Code samples for my book "Neural Networks and Deep Learning"
Practical Cheminformatics Tutorials