Alternatives and similar repositories for CBE60547:

Users that are interested in CBE60547 are comparing it to the libraries listed below

• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆31Updated 5 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 8 months ago
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆29Updated this week
• anooplab / pyar
  Python program for aggregation and reaction
  ☆21Updated 6 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
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 9 months ago
• grimme-lab / qc2-teaching
  Resources for teaching quantum chemistry courses in Bonn
  ☆37Updated this week
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 8 months ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆19Updated last week
• stefabat / MolecularIntegrals
  A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals
  ☆10Updated 3 years ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆43Updated 5 months ago
• ifilot / pyqint
  Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
  ☆28Updated 3 weeks ago
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated last month
• grimme-lab / multicharge
  Electronegativity equilibration model for atomic partial charges
  ☆18Updated this week
• coudertlab / CrystalNets.jl
  A julia package for the manipulation of crystal net representations and topology
  ☆44Updated this week
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆34Updated last year
• harharkh / sb_desc
  Calculation of the spherical Bessel descriptors for machine learning potentials.
  ☆9Updated 5 years ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆37Updated this week
• 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 4 months ago
• qcserenity / serenity
  The release-only repository of the subsystem focused quantum chemistry code Serenity
  ☆33Updated last month
• qmcurrents / gimic
  Gauge-including magnetically induced currents.
  ☆28Updated last year
• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆33Updated 2 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆49Updated last week
• lammpstutorials / lammpstutorials-article
  LAMMPS tutorials for both beginners and advanced users: the article
  ☆19Updated last week
• grimme-lab / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆19Updated this week
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• lcmd-epfl / Q-stack
  Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
  ☆18Updated this week
• votca / csg
  Coarse-graining potentials from atomistic references made easy
  ☆26Updated 3 years ago
• ekwan / Jprogdyn
  Quasiclassical and classical dynamics with Gaussian
  ☆11Updated 3 years ago