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Top 28 computational-chemistry open source projects

🧬 An R package for visualizing molecular data in 3D

✭ 45

javascript r visualization protein-structure computational-biology molecular-graphics protein computational-chemistry htmlwidgets hacktoberfest 3d molecular-modeling

In silico chemical library engine for high-accuracy chemical property prediction

✭ 31

python molecular-dynamics density-functional-theory computational-chemistry high-performance-computing quantum-chemistry metabolomics ion-mobility chemical-shifts standards-free collision-cross-section

fast functionalisation of molecules

✭ 22

C++python TeX cython CMake shell open-science computational-chemistry

⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.

✭ 23

python computational-chemistry materials-science

A distributed compute and database platform for quantum chemistry.

✭ 107

python distributed-computing computational-chemistry quantum-chemistry database-platform

General purpose tools for high-throughput catalysis

✭ 48

python computational-chemistry chemical-engineering chemical-kinetics combinatorics materials-science materials-informatics catalyst chemical-reaction-networks catalysis-informatics

Quantum Package : a programming environment for wave function methods

✭ 37

fortran ocaml python c shell Makefile chemistry quantum computational-chemistry wavefunction

adcc: Seamlessly connect your program to ADC

✭ 26

python C++computational-chemistry quantum-chemistry adc spectroscopy algebraic-diagrammatic-construction

DeepChem-Workshop

DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials

✭ 22

Jupyter Notebook machine-learning natural-language-processing bioinformatics deep-learning computational-biology computational-chemistry natural-language-understanding

⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages

✭ 18

python cli automation computational-chemistry input-generation

Python API for the extended tight binding program package

✭ 61

python c Meson tight-binding computational-chemistry quantum-chemistry

screenlamp is a Python toolkit for hypothesis-driven virtual screening

✭ 20

python bioinformatics computational-biology computational-chemistry drug-discovery docking pharmacometrics ligand-screening virtual-screening

Teaching Utility for Classical Atomistic Simulation.

✭ 23

python TeX Dockerfile shell education chemistry physics monte-carlo jupyter-notebook molecular-dynamics computational-chemistry computational-physics

Graph-based machine learning for chemical property prediction

✭ 21

python pytorch computational-chemistry rdkit message-passing graph-neural-networks pytorch-geometric

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

✭ 18

C++c python CMake TeX fortran chemistry computational-chemistry quantum-chemistry quantum-chemistry-methods

Quickly generate, start and analyze benchmarks for molecular dynamics simulations.

✭ 64

python shell Makefile cli benchmark simulation molecular-dynamics computational-chemistry high-performance-computing namd gromacs

Quantum Mechanical Bespoke Force Field Derivation Toolkit

✭ 64

python DIGITAL Command Language bioinformatics computational-chemistry quantum-chemistry

GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems

✭ 26

computational-chemistry computational-physics quantum-chemistry multiscale-simulation gw-bse quantum-classical excited-states

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

✭ 23

java Jupyter Notebook Roff shell genetic-algorithm computational-chemistry virtual-screening combinatorial molecular-design molecular-modeling de-novo-design

Periodic table, physical constants, and molecule parsing for quantum chemistry.

✭ 116

python nist chemistry standards computational-chemistry quantum-chemistry periodic-table codata physical-constant

A PyMOL plugin for visualizing vibrations in molecules and solids

✭ 23

python pymol-plugin computational-chemistry pymol computational-physics quantum-chemistry vibrational-spectroscopy theoretical-chemistry

Quantum mechanic mass spectrometry calculation program

✭ 25

fortran molecular-dynamics computational-chemistry mass-spectrometry computational-mass-spectrometry

NequIP is a code for building E(3)-equivariant interatomic potentials

✭ 312

python machine-learning deep-learning molecular-dynamics pytorch computational-chemistry drug-discovery materials-science atomistic-simulations force-fields interatomic-potentials

QUICK: A GPU-enabled ab intio quantum chemistry software package

✭ 79

c fortran Cuda basic C++CMake chemistry gpu parallel-computing cuda density-functional-theory computational-chemistry gpu-acceleration quantum-chemistry hartree-fock electronic-structure-calculations

A Python wrapper for PaDEL-Descriptor software

✭ 121

python computational-chemistry padel molecular-fingerprints command-line-wrapper molecular-descriptors

Interactive Data Editor

A Software to interactively edit data in a graphical manner

stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)

✭ 23

fortran computational-chemistry quantum-chemistry excited-states td-dft spin-flip nonlinear-response

🎉 Simple restricted Hartree-Fock code in Python

✭ 30

python computational-chemistry hartree-fock

1-28 of 28 computational-chemistry projects