Alternatives and similar repositories for APDFT

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

• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆19Updated 8 months ago
• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆25Updated last month
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆19Updated 4 years ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆33Updated 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 2 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 4 months ago
• faccts / orca-external-tools
  This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
  ☆35Updated 2 months ago
• lukasturcani / moldoc
  Make better chemistry documentation!
  ☆15Updated last year
• 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 …
  ☆15Updated last year
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• lcmd-epfl / cell2mol
  Encoding chemistry to interpret crystallographic data
  ☆27Updated 3 weeks ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆50Updated last year
• t-young31 / gap-train
  Gaussian Approximation Potential Training
  ☆17Updated 3 years ago
• dftd3 / tad-dftd3
  PyTorch Autodiff DFT-D3 Implementation.
  ☆22Updated this week
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 5 months ago
• BlauGroup / mrnet
  Mr. Network is a python reaction-network for molecular systems
  ☆11Updated 3 years ago
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆26Updated last week
• felixplasser / qc_pymol
  Scripts for using pymol together with quantum chemistry programs
  ☆18Updated 2 years ago
• molmd / mispr
  A software for automating materials science computations
  ☆33Updated last month
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆55Updated 3 months ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 3 years ago
• anooplab / pyar
  Python program for aggregation and reaction
  ☆23Updated last year
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆43Updated last month
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆25Updated 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…
  ☆47Updated last month
• lijikun / orca-linux-deployment
  Scripts and instructions for deploying ORCA quantum chemistry program on Linux.
  ☆17Updated last year
• jaimergp / easymecp
  Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian
  ☆20Updated 5 years ago
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆20Updated 10 months ago
• hjkgrp / MultirefPredict
  Automated workflow to predict multireference character of molecules in quantum chemistry calculation
  ☆22Updated 3 years ago