Alternatives and similar repositories for opt-rs

Users that are interested in opt-rs are comparing it to the libraries listed below

• duartegroup / resources
  References, presentations and other resources
  ☆15Updated 2 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 4 years ago
• neo-chem / awesome-chemical-data
  Curated list of known efforts in collecting and/or curating of chemical/materials data
  ☆23Updated 4 years ago
• lcmd-epfl / cell2mol
  Encoding chemistry to interpret crystallographic data
  ☆27Updated 3 weeks ago
• EPiCs-group / chemspax
  A Python tool for local chemical space exploration of any structure based on their 3D geometry
  ☆13Updated last year
• grimme-lab / CPCM-X
  Extended conductor-like polarizable continuum solvation model
  ☆21Updated 8 months ago
• geem-lab / pnictogen
  ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages
  ☆17Updated 6 years ago
• lukasturcani / moldoc
  Make better chemistry documentation!
  ☆15Updated last year
• aoterodelaroza / nciplot
  Non-covalent index plots in molecular systems.
  ☆20Updated 8 years 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 6 months ago
• spgarcica / rNets
  rNets: A standalone package to visualize reaction networks
  ☆16Updated last year
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated this week
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆35Updated 7 years ago
• qcscine / puffin
  ☆12Updated last month
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆55Updated 3 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
• lab-cosmo / atomistic-cookbook
  A collection of simulation recipes for the atomic-scale modeling of materials and molecules
  ☆30Updated this week
• molmd / mispr
  A software for automating materials science computations
  ☆33Updated last month
• corinwagen / pymsym
  molecular point group symmetry lib
  ☆13Updated 11 months ago
• jmsolano / denstoolkit
  DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…
  ☆19Updated 2 months ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆19Updated 4 years ago
• BlauGroup / mrnet
  Mr. Network is a python reaction-network for molecular systems
  ☆11Updated 3 years ago
• JelfsMaterialsGroup / stko
  A collection of molecular optimisers and property calculators for use with stk.
  ☆24Updated 6 months ago
• lijikun / orca-linux-deployment
  Scripts and instructions for deploying ORCA quantum chemistry program on Linux.
  ☆17Updated last year
• zincware / molify
  Create atomistic structures with ASE, rdkit and packmol
  ☆17Updated this week
• qcscine / swoose
  ☆14Updated last month
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆25Updated 3 years ago
• BlauGroup / HiPRGen
  ☆27Updated last year