Alternatives and similar repositories for irc

Users that are interested in irc are comparing it to the libraries listed below

• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆26Updated 2 months ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆50Updated 3 months ago
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆25Updated 2 years ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 5 months ago
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆23Updated last week
• patonlab / pyDFTD3
  Python version of Grimme's D3-dispersion correction for Gaussian input/output
  ☆19Updated 3 years ago
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated 2 years ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆33Updated last year
• robashaw / libecpint
  A C++ library for the efficient evaluation of integrals over effective core potentials.
  ☆28Updated last year
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• cstein / neb
  Nudged-Elastic Band implementation in python
  ☆25Updated 9 years ago
• psi4 / gau2grid
  Fast computation of a gaussian and its derivative on a grid.
  ☆31Updated 3 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆56Updated this week
• qcscine / swoose
  ☆15Updated 3 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆72Updated last week
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated last week
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆36Updated 6 months ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated 2 years ago
• whitead / ternviz
  ☆11Updated last year
• faccts / orca-external-tools
  This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
  ☆35Updated last month
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆26Updated 4 months ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆52Updated last year
• VHchavez / moly
  Molecular Visualization powered by Plotly
  ☆18Updated 3 years ago
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆27Updated 5 years ago
• CrawfordGroup / lml
  Learning Machine Learning
  ☆14Updated 2 years ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆19Updated 9 months ago
• metatensor / metatrain
  Train, fine-tune, and manipulate machine learning models for atomistic systems
  ☆52Updated last week
• grimme-lab / CPCM-X
  Extended conductor-like polarizable continuum solvation model
  ☆22Updated 10 months ago
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆28Updated 2 months ago
• geem-lab / pnictogen
  ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages
  ☆17Updated 6 years ago