Alternatives and similar repositories for zmatrix:

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

• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆66Updated this week
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆82Updated this week
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆49Updated 2 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated last month
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆26Updated 5 years ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated 3 weeks ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆31Updated 2 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆47Updated 6 months ago
• selimsami / qforce
  ☆57Updated 3 months ago
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆28Updated 2 years ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆31Updated last year
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆41Updated 2 years ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆115Updated 2 years ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆34Updated last year
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆46Updated last year
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆29Updated last year
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆46Updated last week
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆38Updated 5 months ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆17Updated last month
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated 2 years ago
• openmm / openmm-tensorflow
  OpenMM plugin to define forces with neural networks
  ☆32Updated 5 years ago
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆32Updated 10 months ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆95Updated 7 months ago
• shivupa / QMMM_study_group
  QM/MM Study Group
  ☆13Updated 6 years ago
• grimme-lab / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆19Updated last week
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆55Updated 3 weeks ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆42Updated this week
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago
• MolSSI / QCPortal
  A client interface to the QCArchive Project (read-only image of QCFractal)
  ☆35Updated last year
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆46Updated 7 months ago