grimme-lab / CPCM-X

Related projects: ⓘ

• grimme-lab / DRACO
  Dynamic Radii Adjustment for COntinuum Solvation
  ☆11Updated 6 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆18Updated 4 years ago
• mssm-labmmol / pypolybuilder
  ☆26Updated 2 years ago
• spgarcica / rNets
  rNets: A standalone package to visualize reaction networks
  ☆11Updated 2 weeks ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆30Updated last year
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆15Updated 3 years ago
• CisnerosResearch / LICHEM
  This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …
  ☆12Updated 3 weeks ago
• lcmd-epfl / cell2mol
  ☆23Updated 2 months ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆15Updated 3 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆35Updated 2 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆48Updated 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…
  ☆31Updated 6 years ago
• dftd3 / tad-dftd3
  PyTorch Autodiff DFT-D3 Implementation.
  ☆13Updated 3 weeks ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆26Updated last year
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated last year
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆22Updated last week
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆16Updated 2 years ago
• atomistic-machine-learning / field_schnet
  ☆17Updated 2 years ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆28Updated last year
• briling / xyz2svg
  A lightweight script to make vector images of molecules
  ☆11Updated 2 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆23Updated 8 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆28Updated last month
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆24Updated 3 weeks ago
• qcscine / chemoton
  ☆38Updated 3 weeks ago
• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆19Updated 3 months ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆16Updated 2 months ago
• duartegroup / resources
  References, presentations and other resources
  ☆15Updated 10 months ago
• aa840 / ModSeminario_Py
  Python version of the modified Seminario method code
  ☆16Updated 3 years ago
• qcscine / swoose
  ☆12Updated 3 weeks ago
• WilmerLab / mofun
  ☆18Updated last year