Alternatives and similar repositories for QCArchiveExamples:

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

• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆32Updated 9 months ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆65Updated this week
• MolSSI / QCPortal
  A client interface to the QCArchive Project (read-only image of QCFractal)
  ☆35Updated last year
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆33Updated last year
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆26Updated 4 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 2 weeks ago
• selimsami / qforce
  ☆57Updated 2 months ago
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 2 years ago
• qcscine / chemoton
  ☆44Updated 4 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆46Updated 5 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆45Updated last month
• choderalab / torsionfit
  Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
  ☆20Updated 3 years ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆29Updated last year
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated this week
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆23Updated 4 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆62Updated last month
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆17Updated 4 years ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆95Updated 6 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated last week
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆80Updated this week
• samplchallenges / SAMPL7
  Challenge details, inputs, and results for the SAMPL7 series of challenges
  ☆46Updated 3 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆114Updated 2 years ago
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆27Updated 2 years ago
• isayev / COMP6
  COMP6 Benchmark dataset for ML potentials
  ☆39Updated 6 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 6 months ago
• jevandezande / zmatrix
  A class for conversion between zmatrices and cartesian coordinates
  ☆33Updated 4 years ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆16Updated last week
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆42Updated 2 years ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆51Updated 8 months ago