Alternatives and similar repositories for orca-external-tools

Users that are interested in orca-external-tools are comparing it to the libraries listed below

• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆26Updated 2 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 5 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆33Updated last year
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆56Updated this week
• 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…
  ☆50Updated 3 months ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆36Updated 6 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• r2compchem / benchmark-qm
  Let's benchmark quantum chemistry packages!
  ☆22Updated 5 years ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆19Updated 9 months ago
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆35Updated 2 months ago
• peverati / ACCDB
  A Computational Chemistry DataBase
  ☆45Updated 4 years ago
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆26Updated 2 weeks ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆22Updated last year
• muhrin / milad
  Moment Invariants Local Atomic Descriptor
  ☆34Updated last year
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆44Updated 3 months ago
• lcmd-epfl / cell2mol
  Encoding chemistry to interpret crystallographic data
  ☆27Updated last week
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆23Updated this week
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated 2 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆72Updated this week
• lukasturcani / moldoc
  Make better chemistry documentation!
  ☆15Updated last year
• grimme-lab / DRACO
  Dynamic Radii Adjustment for COntinuum Solvation
  ☆17Updated 4 months ago
• BlauGroup / HiPRGen
  ☆27Updated last year
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆25Updated 2 years ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆19Updated 4 years ago
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆21Updated last year
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• stfc / janus-core
  Tools for machine learnt interatomic potentials
  ☆42Updated this week
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆18Updated 3 months ago
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆55Updated 3 years ago
• libAtoms / workflow
  python workflow toolkit
  ☆43Updated 3 weeks ago