Alternatives and similar repositories for Automaton:

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

• jmsolano / denstoolkit
  DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…
  ☆13Updated 3 months ago
• croningp / electrondensity2
  ☆11Updated 5 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆48Updated last month
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆31Updated 5 months ago
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆27Updated this week
• qcserenity / serenity
  The release-only repository of the subsystem focused quantum chemistry code Serenity
  ☆33Updated last month
• pernalk / GAMMCOR
  gammcor code
  ☆10Updated last month
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 9 months ago
• qcscine / puffin
  ☆11Updated 7 months 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…
  ☆41Updated last month
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• pyscf / properties
  Molecular and crystal electromagnetic properties
  ☆18Updated 2 months ago
• venkatkapil24 / Te-PIGS-spectroscopy-tutorial
  Calculation of vibrational spectra with quantum nuclear motion
  ☆10Updated 6 months ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆42Updated 2 weeks ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆11Updated 5 months ago
• dftd3 / tad-dftd3
  PyTorch Autodiff DFT-D3 Implementation.
  ☆18Updated last week
• Open-Catalyst-Project / om-data
  ☆14Updated this week
• ifilot / pyqint
  Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
  ☆27Updated last week
• binghuang2018 / aqml
  Amons-based quantum machine learning for quantum chemistry
  ☆24Updated 2 years ago
• lukasturcani / moldoc
  Make better chemistry documentation!
  ☆14Updated 4 months ago
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆15Updated 10 months ago
• philipmnel / pyvpt2
  Python module for VPT2 calculations using Psi4 and QCEngine.
  ☆11Updated 2 months ago
• lanl / NEXMD
  ☆29Updated last year
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated 11 months ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆22Updated last week
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆32Updated this week
• LopezGroup-ICIQ / care
  Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…
  ☆27Updated this week
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆37Updated 7 months ago
• pritampanda15 / wxDragon
  Automated DFT Input File Generator using wxDragon
  ☆14Updated last year
• hjkgrp / MOFSimplify
  The MOF website for property prediction and community engagement.
  ☆32Updated last month