Alternatives and similar repositories for CPCM-X

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

• grimme-lab / DRACO
  Dynamic Radii Adjustment for COntinuum Solvation
  ☆16Updated 4 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• 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 3 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 4 months ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆19Updated 4 years ago
• lcmd-epfl / cell2mol
  Encoding chemistry to interpret crystallographic data
  ☆27Updated this week
• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆26Updated last month
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆56Updated this week
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆19Updated 8 months ago
• dftd3 / tad-dftd3
  PyTorch Autodiff DFT-D3 Implementation.
  ☆23Updated last 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…
  ☆49Updated 2 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• atomistic-machine-learning / field_schnet
  ☆21Updated 3 years ago
• spgarcica / rNets
  rNets: A standalone package to visualize reaction networks
  ☆16Updated last year
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆23Updated 2 weeks ago
• faccts / orca-external-tools
  This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
  ☆35Updated last week
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆44Updated 2 months ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 3 years ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated 2 years ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆52Updated last year
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆33Updated 2 years ago
• paduagroup / clandpol
  Polarisable force field for ionic liquids
  ☆16Updated last week
• mssm-labmmol / pypolybuilder
  ☆28Updated 3 years ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆33Updated last year
• pprcht / gfnff
  A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.
  ☆16Updated 10 months ago
• TUHH-TVT / openCOSMO-RS_cpp
  ☆18Updated 3 weeks ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆25Updated 3 months ago
• 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
• TUHH-TVT / openCOSMO-RS_conformer_pipeline
  ☆30Updated 3 weeks ago