Alternatives and similar repositories for CPCM-X

Users that are interested in CPCM-X are comparing it to the libraries listed below

• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆18Updated 4 years ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 2 months ago
• lcmd-epfl / cell2mol
  ☆26Updated this week
• jmsolano / denstoolkit
  DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…
  ☆18Updated last month
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 3 years ago
• qcscine / swoose
  ☆14Updated 2 weeks ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆54Updated last month
• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆25Updated 3 weeks ago
• faccts / orca-external-tools
  This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
  ☆29Updated last month
• grimme-lab / DRACO
  Dynamic Radii Adjustment for COntinuum Solvation
  ☆14Updated 2 months ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆19Updated 6 months ago
• TUHH-TVT / openCOSMO-RS_conformer_pipeline
  ☆28Updated 6 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆32Updated last year
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆23Updated 7 months ago
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated 2 years ago
• 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…
  ☆44Updated last week
• pprcht / gfnff
  A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.
  ☆14Updated 8 months ago
• selimsami / qforce
  ☆61Updated 3 months ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• atomistic-machine-learning / field_schnet
  ☆21Updated 3 years ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆43Updated 2 weeks ago
• dftd3 / tad-dftd3
  PyTorch Autodiff DFT-D3 Implementation.
  ☆20Updated this week
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated last month
• 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
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆63Updated 2 months ago
• r2compchem / benchmark-qm
  Let's benchmark quantum chemistry packages!
  ☆22Updated 4 years ago