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
• anooplab / pyar
  Python program for aggregation and reaction
  ☆21Updated 8 months ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• ekwan / cctk
  Python-based library for working with computational chemistry files
  ☆19Updated 3 months ago
• andersx / auto-ts
  Template-directed automatic generation of transition state structures.
  ☆11Updated 8 years ago
• whitead / ternviz
  ☆11Updated last year
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆32Updated 8 months ago
• molmod / tamkin
  TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
  ☆23Updated last year
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆20Updated 2 weeks ago
• qcdb / qcdb
  quantum chemistry common driver and databases
  ☆17Updated 2 years ago
• geem-lab / pnictogen
  ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages
  ☆17Updated 5 years ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆17Updated 3 years ago
• corinwagen / pymsym
  molecular point group symmetry lib
  ☆11Updated 6 months ago
• ntampellini / TSCoDe
  TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…
  ☆12Updated 5 months ago
• patonlab / BDE-db2
  GNN models and Datasets for Halogen BDEs
  ☆9Updated last year
• duartegroup / metallicious
  ☆17Updated 8 months ago
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated last year
• aoterodelaroza / nciplot
  Non-covalent index plots in molecular systems.
  ☆20Updated 7 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆39Updated 10 months ago
• hsidky / ann_sampling
  Learning free energy landscapes using artificial neural networks
  ☆14Updated 7 years ago
• masrul / GenTopo
  Gromacs topology template generator
  ☆15Updated 3 years ago
• wongzit / pyAroma
  An aromaticity analyzer.
  ☆11Updated 6 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 10 months ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• RodrigoAVargasHdz / huxel_molecule_desing
  Hückel model + JAX
  ☆12Updated 2 years ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated 2 weeks ago
• lukasturcani / moldoc
  Make better chemistry documentation!
  ☆14Updated 7 months ago