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Automated input file creation for quantum chemical studies of embedded proteins
Dear ImGui: Bloat-free Graphical User interface for C++ with minimal dependencies
A collection of QM data for training potential functions
A collection of learning resources for curious software engineers
Python module for VPT2 calculations using Psi4 and QCEngine.
WebGL accelerated JavaScript molecular graphics library
⚡️Optimizing einsum functions in NumPy, Tensorflow, Dask, and more with contraction order optimization.
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
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 …
Materials for Bayesian Methods in Machine Learning Course
nanobind: tiny and efficient C++/Python bindings
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Set of scripts to automate the calculation of crystal lattice energies.
Component-based Learned Intermolecular Force Field
Graph Neural Networks with Keras and Tensorflow 2.
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules…
Latex code for making neural networks diagrams
AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials