Alternatives and similar repositories for qc_pymol

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

• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆68Updated this week
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated 2 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• uiocompcat / tmQM
  tmQM dataset files
  ☆57Updated 8 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆55Updated 2 months ago
• selimsami / qforce
  ☆61Updated 4 months ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆19Updated 7 months ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 3 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• 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…
  ☆46Updated last month
• dftd3 / tad-dftd3
  PyTorch Autodiff DFT-D3 Implementation.
  ☆20Updated last week
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆32Updated last year
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆53Updated last month
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆19Updated 4 years ago
• grimme-lab / CPCM-X
  Extended conductor-like polarizable continuum solvation model
  ☆21Updated 8 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated 2 weeks ago
• 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
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 4 months ago
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆52Updated last year
• faccts / orca-external-tools
  This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
  ☆33Updated last month
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• patonlab / Kinisot
  Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
  ☆23Updated last year
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆63Updated 3 weeks ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆20Updated 3 years ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆50Updated last year
• lanl / NEXMD
  ☆33Updated last year
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆105Updated last week