Skip to content
@Computational-Chemistry-Research

Computational-Chemistry-Research

Popular repositories Loading

  1. computational_chemistry computational_chemistry Public

    Forked from tmpchem/computational_chemistry

    Files used in TMP Chem videos on computational chemistry

    Python 1

  2. mdanalysis mdanalysis Public

    Forked from MDAnalysis/mdanalysis

    MDAnalysis is a Python library to analyze molecular dynamics trajectories.

    Python 1

  3. 3Dmol.js 3Dmol.js Public

    Forked from 3dmol/3Dmol.js

    WebGL accelerated JavaScript molecular graphics library

    Jupyter Notebook 1

  4. OpenChem OpenChem Public

    Forked from Mariewelt/OpenChem

    OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

    Python 1

  5. nwchem nwchem Public

    Forked from nwchemgit/nwchem

    NWChem: Open Source High-Performance Computational Chemistry

    Fortran 1

  6. psi4 psi4 Public

    Forked from psi4/psi4

    Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

    C++

Repositories

Showing 10 of 106 repositories
  • avogadrolibs Public Forked from OpenChemistry/avogadrolibs

    Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

    Computational-Chemistry-Research/avogadrolibs’s past year of commit activity
    C++ 0 BSD-3-Clause 177 0 0 Updated Jun 4, 2021
  • psi4 Public Forked from psi4/psi4

    Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

    Computational-Chemistry-Research/psi4’s past year of commit activity
    C++ 0 LGPL-3.0 457 0 0 Updated Jun 4, 2021
  • autodE Public Forked from duartegroup/autodE

    automated reaction profile generation

    Computational-Chemistry-Research/autodE’s past year of commit activity
    Python 0 MIT 54 0 0 Updated Jun 3, 2021
  • DFTK.jl Public Forked from JuliaMolSim/DFTK.jl

    Density-functional toolkit

    Computational-Chemistry-Research/DFTK.jl’s past year of commit activity
    Julia 0 MIT 89 0 0 Updated Jun 3, 2021
  • vasp-tools Public Forked from RexGalilae/vasp-tools

    A suite of scripts and modules that perform menial, tedious and repetitive tasks and operations on VASP files that were hurriedly and haphazardly put together by some intern.

    Computational-Chemistry-Research/vasp-tools’s past year of commit activity
    Python 0 MIT 3 0 0 Updated Jun 3, 2021
  • adcc Public Forked from adc-connect/adcc

    adcc: Seamlessly connect your program to ADC

    Computational-Chemistry-Research/adcc’s past year of commit activity
    Python 0 GPL-3.0 21 0 0 Updated Jun 3, 2021
  • freud Public Forked from glotzerlab/freud

    Powerful, efficient particle trajectory analysis in scientific Python.

    Computational-Chemistry-Research/freud’s past year of commit activity
    C++ 0 BSD-3-Clause 50 0 0 Updated Jun 3, 2021
  • iodata Public Forked from theochem/iodata

    Python library for reading, writing, and converting computational chemistry file formats and generating input files.

    Computational-Chemistry-Research/iodata’s past year of commit activity
    Python 0 LGPL-3.0 46 0 0 Updated Jun 3, 2021
  • matador Public Forked from ml-evs/matador

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

    Computational-Chemistry-Research/matador’s past year of commit activity
    Python 0 MIT 19 0 0 Updated Jun 3, 2021
  • BioSimSpace Public Forked from michellab/BioSimSpace

    Code and resources for the EPSRC BioSimSpace project.

    Computational-Chemistry-Research/BioSimSpace’s past year of commit activity
    Python 0 GPL-2.0 19 0 0 Updated Jun 3, 2021
View all repositories

People

This organization has no public members. You must be a member to see who’s a part of this organization.

Top languages

Loading…

Most used topics

Loading…