Alternatives and similar repositories for chemtools

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

• salinisenthil / ConnGO
  Workflow for CONNectivity preserving Geometry Optimization
  ☆11Updated 4 years ago
• pprcht / gfnff
  A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.
  ☆16Updated 10 months ago
• 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 this week
• lcmd-epfl / volcanic
  A program to automatically generate volcano plots for catalysis.
  ☆15Updated 11 months ago
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆53Updated last year
• qcdb / qcdb
  quantum chemistry common driver and databases
  ☆16Updated 2 years ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆33Updated last year
• qcscine / puffin
  ☆12Updated last month
• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆16Updated 2 years ago
• a-ws-m / unlockNN
  A Python package for adding uncertainties to neural network models of chemical systems.
  ☆26Updated 3 years ago
• t-young31 / gap-train
  Gaussian Approximation Potential Training
  ☆17Updated 3 years ago
• BingqingCheng / Mapping-the-space-of-materials-and-molecules
  ☆12Updated 5 years ago
• ntampellini / TSCoDe
  TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…
  ☆13Updated 10 months ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 5 months ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated this week
• 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 2 months ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆50Updated last month
• TheoChem-VU / PyFrag
  ☆21Updated last month
• VeloxChem / vlxman
  Website documentation for the VeloxChem program.
  ☆15Updated last month
• grimme-lab / gcp
  Geometrical Counter-Poise Correction
  ☆13Updated last year
• moleview / moleview
  MoleView: A Fast and lightweight plug-in for 3D molecular visualization
  ☆31Updated 9 months ago
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆21Updated last year
• ekwan / cctk
  Python-based library for working with computational chemistry files
  ☆21Updated last month
• pyiron / pyiron_atomistics
  pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
  ☆46Updated this week
• molsturm / molsturm
  A modular electronic structure theory code
  ☆21Updated 7 years ago
• THGLab / MLHessian-TSopt
  ☆18Updated last year
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• BlauGroup / mrnet
  Mr. Network is a python reaction-network for molecular systems
  ☆11Updated 3 years ago