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 2 years ago
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆22Updated last week
• ekwan / cctk
  Python-based library for working with computational chemistry files
  ☆21Updated last month
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆25Updated 3 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 4 years ago
• ntampellini / TSCoDe
  TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…
  ☆13Updated 11 months ago
• grimme-lab / QCxMS2
  Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration
  ☆21Updated 3 months ago
• molmod / tamkin
  TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
  ☆23Updated 2 years ago
• lcmd-epfl / volcanic
  A program to automatically generate volcano plots for catalysis.
  ☆15Updated last year
• whitead / ternviz
  ☆11Updated last year
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated this week
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• duartegroup / resources
  References, presentations and other resources
  ☆15Updated 2 years ago
• grimme-lab / CENSO
  CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
  ☆31Updated 3 weeks ago
• anooplab / pyar
  Python program for aggregation and reaction
  ☆23Updated last year
• EPiCs-group / chemspax
  A Python tool for local chemical space exploration of any structure based on their 3D geometry
  ☆13Updated last year
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 4 months ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆19Updated 4 years ago
• TheoChem-VU / PyFrag
  ☆21Updated 2 months ago
• t-young31 / gap-train
  Gaussian Approximation Potential Training
  ☆17Updated 3 years ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆28Updated last year
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated 2 years ago
• BingqingCheng / Mapping-the-space-of-materials-and-molecules
  ☆12Updated 5 years ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆55Updated 3 months ago
• andersx / auto-ts
  Template-directed automatic generation of transition state structures.
  ☆11Updated 9 years ago
• corinwagen / pymsym
  molecular point group symmetry lib
  ☆13Updated 11 months ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆57Updated last week
• grimme-lab / CPCM-X
  Extended conductor-like polarizable continuum solvation model
  ☆21Updated 8 months ago
• mrauha / compchem_start
  How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.
  ☆25Updated 7 years ago