Alternatives and similar repositories for opi

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

• 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).
  ☆97Updated 2 weeks ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆79Updated this week
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆101Updated last week
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆54Updated 3 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆62Updated last month
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆60Updated last week
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆125Updated 2 years ago
• TUHH-TVT / openCOSMO-RS_py
  ☆78Updated 3 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆111Updated 10 months ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆105Updated last week
• qcscine / chemoton
  ☆51Updated last year
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆107Updated last month
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆138Updated 2 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆52Updated last week
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated last month
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆52Updated this week
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆69Updated last year
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆83Updated 2 months ago
• tblite / tblite
  Light-weight tight-binding framework
  ☆156Updated 3 weeks ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 5 months ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated 11 months ago
• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆54Updated 3 years ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆20Updated 3 years ago
• grimme-lab / DRACO
  Dynamic Radii Adjustment for COntinuum Solvation
  ☆14Updated last week
• grimme-lab / xtb_docs
  ☆35Updated last month
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆43Updated 6 months ago
• qcscine / sparrow
  ☆86Updated last year
• JacksonBurns / py2sambvca
  Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
  ☆23Updated last year