foeroyingur

private-gpt

Interact with your documents using the power of GPT, 100% privately, no data leaks

pyscf

Python module for quantum chemistry

oneAPI-samples

Samples for Intel® oneAPI Toolkits

awesome-high-performance-computing

A curated list of awesome high performance computing resources

ProgrammingProjects

C++ Programming Tutorial in Chemistry

plumed2

Development version of plumed 2

awesome-ml-demos

Curated list of interactive ML demos

packmol

Packmol - Initial configurations for molecular dynamics simulations

dftfe

DFT-FE: Real-space DFT calculations using Finite Elements

tblis

TBLIS is a library and framework for performing tensor operations, especially tensor contraction, using efficient native algorithms.

echem

eChem: Jupyter book on theoretical chemistry

styles

Styles for The Carpentries lessons. No README to avoid merge conflicts with lessons. Demo 👇

libmbd

Many-body dispersion library

pycontact

Analysis of non-covalent interactions in MD trajectories

poltype2

Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA

CPMD

The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

MDANCE

MDANCE is a flexible n-ary clustering package for all applications.

theodore-qc

TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis

helpme

helPME: an efficient library for particle mesh Ewald

FRETpredict

Software for the prediction of FRET data from conformational ensembles.

GA4AMOEBA

Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form

cp2k-containers

CP2K containers

OpenMMPol

an open-source implementation of induced point-dipole polarizable embedding

tcpb-cpp

gdma

Anthony Stone's Gaussian Distributed Multipole Analysis wrapped in CMake

VeloxChem

VeloxChem is a Python-based open source quantum chemistry software developed for computing molecular properties and a variety of spectroscopies from response theory.

ClusterinClusters

A program for performing structure selection by clustering methods like k-means

reproducers

URLchanger

epdf to pdf

excipy

Machine learning models for a fast estimation of excitonic Hamiltonians