Alternatives and similar repositories for periodic-table:

Users that are interested in periodic-table are comparing it to the libraries listed below

• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆37Updated 7 months ago
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆28Updated last year
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆30Updated last week
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆29Updated 2 years ago
• ChenGiuseppe / PyMM
  A Python program for QM/MM Simulations based on the Perturbed Matrix Method
  ☆25Updated last year
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆23Updated 4 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆19Updated 5 years ago
• hsulab / accelerate-metadynamics
  Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials
  ☆13Updated 3 years ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆31Updated 2 years ago
• qcscine / chemoton
  ☆46Updated 7 months ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆34Updated 3 weeks ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆17Updated this week
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆31Updated 5 years ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆22Updated this week
• lijikun / orca-linux-deployment
  Scripts and instructions for deploying ORCA quantum chemistry program on Linux.
  ☆16Updated 6 months ago
• TinkerTools / poltype2
  Poltype 2: Automated Parameterization for AMOEBA
  ☆44Updated this week
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated this week
• Honza-R / mopac-ml
  MOPAC wrapper providing the PM6-ML correction
  ☆15Updated 2 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 9 months ago
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆27Updated 2 months ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆20Updated 7 months ago
• raghurama123 / qm9pack
  A Python package for data-mining the QM9 dataset
  ☆16Updated 3 weeks ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆19Updated 2 years ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆30Updated last year
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 2 years ago
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆43Updated 10 months ago
• QChASM / SEQCROW
  Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…
  ☆26Updated 3 weeks ago