Alternatives and similar repositories for PyQuiver

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

• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• ekwan / cctk
  Python-based library for working with computational chemistry files
  ☆19Updated 4 months ago
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆21Updated 2 weeks ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• anooplab / pyar
  Python program for aggregation and reaction
  ☆21Updated 10 months ago
• molmod / tamkin
  TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
  ☆23Updated last year
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated last week
• corinwagen / pymsym
  molecular point group symmetry lib
  ☆11Updated 7 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated last week
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆17Updated 3 years ago
• andersx / auto-ts
  Template-directed automatic generation of transition state structures.
  ☆11Updated 8 years ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆48Updated 8 months ago
• whitead / ternviz
  ☆11Updated last year
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• aoterodelaroza / nciplot
  Non-covalent index plots in molecular systems.
  ☆20Updated 7 years ago
• grimme-lab / QCxMS2
  Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration
  ☆19Updated 3 weeks ago
• qcdb / qcdb
  quantum chemistry common driver and databases
  ☆17Updated 2 years ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆32Updated 9 months ago
• grimme-lab / CENSO
  CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
  ☆30Updated this week
• lcmd-epfl / volcanic
  A program to automatically generate volcano plots for catalysis.
  ☆14Updated 8 months ago
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• grimme-lab / CPCM-X
  Extended conductor-like polarizable continuum solvation model
  ☆20Updated 4 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆53Updated 2 months ago
• EPiCs-group / chemspax
  A Python tool for local chemical space exploration of any structure based on their 3D geometry
  ☆13Updated 10 months ago
• TheoChem-VU / PyFrag
  ☆20Updated 2 weeks ago
• BingqingCheng / Mapping-the-space-of-materials-and-molecules
  ☆10Updated 4 years ago
• rinikerlab / DASH-tree
  Partial Charge assignment for Molecular Dynamics
  ☆20Updated last week
• virtualzx-nad / pypackmol
  Python wrapper for packmol molecule packing program
  ☆12Updated 9 years ago