Starred repositories
Dispersion corrections for density functional theory, provides D3, D4, and gCP
DFT-3c implementation for PySCF & GPU4PySCF, conveniently wrapped as ASE calculator
The Modular and Open-source Implicit Solvation Toolkit (MOIST): smooth, differentiable molecular cavities, efficient PCMs, pressure (GOSTSHYP) and statistical (RISM) solvation models in modern Fort…
simple-dftd3 FFI bindings, wrapper and build-from-source
A standalone implementation of the MPI Fortran 2018 module
Fortran domain for sphinx and connector to FORD documentation tool
Python bindings for the OpenOrbitalOptimizer package
A library for directly calling PyTorch ML models from Fortran.
A high-performance toolkit for quantum and classical chemistry calculations.
A single-file, ANSI C, command-line parsing library that parses GNU-style command-line options.
Small, single-file TOML parser written in Modern Fortran
A markup-based typesetting system that is powerful and easy to learn.
CLI tool to perform cost analysis on your Azure subscription
An interactive structure/property explorer for materials and molecules
Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration
Implementation of the Aurora model for Earth system forecasting
A lightweight ab initio molecular dynamics simulation program
Graphormer is a general-purpose deep learning backbone for molecular modeling.
GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham d…
Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c…
A Fortran linter, written in Rust and installable with Python.
MatterSim: A deep learning atomistic model across elements, temperatures and pressures.
STORMM: Structure and TOpology Replica Molecular Mechanics