Alternatives and similar repositories for foyer

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

• jhrmnn / pyberny
  Molecular structure optimizer
  ☆127Updated 2 years ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆114Updated 6 months ago
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆89Updated 2 years ago
• mosdef-hub / mbuild
  A hierarchical, component based molecule builder
  ☆202Updated this week
• tblite / tblite
  Light-weight tight-binding framework
  ☆171Updated this week
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆193Updated 3 weeks ago
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆215Updated last year
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆137Updated 3 weeks ago
• openforcefield / openff-interchange
  A project (and object) for storing, manipulating, and converting molecular mechanics data.
  ☆82Updated last week
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆124Updated last month
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆86Updated last week
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆95Updated last month
• leeping / forcebalance
  Systematic force field optimization.
  ☆155Updated last year
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆44Updated 2 years ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated last week
• selimsami / qforce
  ☆61Updated 4 months ago
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆153Updated 2 weeks ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆120Updated 2 months ago
• zorkzou / Molden2AIM
  Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
  ☆59Updated 4 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆71Updated last year
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆103Updated last year
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆93Updated last week
• MolSSI / QCSchema
  A Schema for Quantum Chemistry
  ☆101Updated 3 years ago
• grimme-lab / xtb_docs
  ☆36Updated 3 weeks ago
• openmopac / mopac
  Molecular Orbital PACkage
  ☆162Updated last month
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆71Updated last year
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆34Updated 2 years ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆94Updated this week
• Isra3l / ligpargen
  ☆75Updated 11 months ago
• TinkerTools / tinker
  Tinker: Software Tools for Molecular Design
  ☆153Updated last week