Alternatives and similar repositories for moly

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

• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆55Updated 2 months ago
• faccts / orca-external-tools
  This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
  ☆33Updated last month
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 4 years ago
• atomistic-machine-learning / field_schnet
  ☆21Updated 3 years ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆71Updated 2 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆33Updated last year
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆27Updated last year
• grimme-lab / QCxMS2
  Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration
  ☆21Updated 2 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆68Updated last week
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆23Updated 8 months ago
• selimsami / qforce
  ☆61Updated 4 months ago
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆52Updated last year
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 4 months ago
• lukasturcani / moldoc
  Make better chemistry documentation!
  ☆15Updated last year
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆25Updated 3 years ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆51Updated last year
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated 2 years ago
• r2compchem / benchmark-qm
  Let's benchmark quantum chemistry packages!
  ☆22Updated 5 years ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated this week
• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆25Updated 2 weeks ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• TheoChem-VU / PyFrag
  ☆21Updated last month
• shin1koda / dmf
  A Python implementation of the direct MaxFlux method for transition state search
  ☆32Updated 3 months ago
• rperezsoto / pykinetic
  Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…
  ☆11Updated 5 months ago
• grimme-lab / CPCM-X
  Extended conductor-like polarizable continuum solvation model
  ☆21Updated 8 months ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆45Updated 5 months ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago