Alternatives and similar repositories for resources

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

• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated 2 years ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆16Updated 3 years ago
• duartegroup / metallicious
  ☆17Updated 7 months ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 2 years ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 4 years ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆22Updated 6 months ago
• lcmd-epfl / cell2mol
  ☆26Updated last week
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆38Updated last month
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated last year
• maserasgroup-repo / pyssian
  Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…
  ☆19Updated last month
• grimme-lab / CPCM-X
  Extended conductor-like polarizable continuum solvation model
  ☆20Updated 2 months ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated last year
• qcscine / swoose
  ☆14Updated 9 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆22Updated 4 years ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 2 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• Edinburgh-Chemistry-Teaching / ML-for-Chemistry
  ☆11Updated last year
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆34Updated last month
• RobinShannon / ChemDyME
  Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…
  ☆16Updated 3 years ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆20Updated 9 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 3 weeks ago
• OpenFreeEnergy / feflow
  Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
  ☆13Updated this week
• whitead / ternviz
  ☆11Updated last year
• PodewitzLab / PyConSolv
  ☆24Updated 7 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆18Updated 7 months ago
• lijikun / orca-linux-deployment
  Scripts and instructions for deploying ORCA quantum chemistry program on Linux.
  ☆17Updated 8 months ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆22Updated 7 months ago