Alternatives and similar repositories for pyar

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

• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 3 months ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆43Updated 3 weeks ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆32Updated last year
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆50Updated 3 weeks ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆32Updated 2 years ago
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆44Updated 2 weeks ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆54Updated last month
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆50Updated last year
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆25Updated 3 weeks ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆19Updated 7 months ago
• molmd / mispr
  A software for automating materials science computations
  ☆33Updated last week
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• jmsolano / denstoolkit
  DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…
  ☆18Updated last month
• lcmd-epfl / cell2mol
  ☆26Updated this week
• faccts / orca-external-tools
  This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
  ☆30Updated last month
• r2compchem / benchmark-qm
  Let's benchmark quantum chemistry packages!
  ☆22Updated 4 years ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆27Updated last year
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆53Updated 2 weeks ago
• jaimergp / easymecp
  Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian
  ☆19Updated 4 years ago
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆52Updated last year
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• dftd3 / tad-dftd3
  PyTorch Autodiff DFT-D3 Implementation.
  ☆20Updated last week
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆26Updated last week
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆21Updated last week
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆17Updated 3 weeks ago
• selimsami / qforce
  ☆62Updated 3 months ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 4 months ago
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated 2 years ago