Alternatives and similar repositories for auto-FOX

Users that are interested in auto-FOX are comparing it to the libraries listed below

• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆28Updated last year
• jaapkroe / polypy
  polygon (ring network) discovery from XYZ files
  ☆10Updated 9 years ago
• cstein / neb
  Nudged-Elastic Band implementation in python
  ☆25Updated 9 years ago
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆27Updated 5 years ago
• BingqingCheng / Compute-absolute-Gibbs-free-energy
  This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …
  ☆29Updated 5 years ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 6 months ago
• molmod / tamkin
  TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
  ☆23Updated 2 years ago
• RMeli / irc
  Transfrormation between Cartesian coordinates and redundant internal coordinates
  ☆26Updated 3 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated 3 weeks ago
• selimsami / qforce
  ☆61Updated 6 months ago
• ZimmermanGroup / ZStruct
  code for ZStruct-2
  ☆14Updated last year
• hsidky / ann_sampling
  Learning free energy landscapes using artificial neural networks
  ☆14Updated 8 years ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆50Updated 3 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate: normal mode displacement of transition structures
  ☆39Updated this week
• metatensor / metatrain
  Train, fine-tune, and manipulate machine learning models for atomistic systems
  ☆54Updated this week
• HouGroup / mdgo
  A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
  ☆26Updated last year
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆46Updated last week
• libAtoms / GAP
  ☆44Updated 3 weeks ago
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆67Updated last week
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆53Updated last year
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆40Updated 3 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆72Updated this week
• JFurness1 / EnergyLeveller
  A python script to plot an energy level diagram from an input file.
  ☆30Updated 5 years ago
• molmd / mispr
  A software for automating materials science computations
  ☆33Updated 3 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆26Updated 5 years ago
• usnistgov / pyPRISM
  A framework for conducting polymer reference interaction site model (PRISM) calculations
  ☆45Updated 2 weeks ago
• votca / votca
  The source of the votca-csg and xtp packages
  ☆58Updated last week
• GOMC-WSU / GOMC
  GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
  ☆85Updated last month
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• berquist / chargemol
  2017-09-26 Linux source.
  ☆20Updated 4 years ago