Alternatives and similar repositories for gmso

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

• selimsami / qforce
  ☆60Updated 3 weeks ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆40Updated 11 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆53Updated 2 months ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 3 weeks ago
• openforcefield / openff-interchange
  A project (and object) for storing, manipulating, and converting molecular mechanics data.
  ☆77Updated this week
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆50Updated last year
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆75Updated 2 weeks ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated 10 months ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆49Updated last year
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆22Updated 4 years ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated last year
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated last month
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆100Updated last year
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated last week
• cyllab / CalcUS
  Quantum Chemistry Web Platform
  ☆70Updated 4 months ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆48Updated 8 months ago
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆34Updated 3 months ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆124Updated 2 years ago
• jevandezande / zmatrix
  A class for conversion between zmatrices and cartesian coordinates
  ☆33Updated 5 years ago
• qcscine / sparrow
  ☆84Updated 11 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆53Updated this week
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆26Updated 4 months ago
• TinkerTools / tinker-hp
  Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
  ☆93Updated last month
• grimme-lab / g-xtb
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
  ☆88Updated last month
• faccts / opi
  ORCA Python Interface
  ☆71Updated last week
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆55Updated this week
• qcscine / chemoton
  ☆50Updated 11 months ago
• m3g / Packmol.jl
  The future of Packmol
  ☆36Updated 2 months ago