Alternatives and similar repositories for Moleidoscope

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

• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆49Updated last year
• MDAnalysis / pytng
  Python bindings for TNG file format
  ☆13Updated last month
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆33Updated 2 years ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated 2 months ago
• TApplencourt / EMSL_Basis_Set_Exchange_Local
  Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.
  ☆16Updated 8 years ago
• MolSSI / QCPortal
  A client interface to the QCArchive Project (read-only image of QCFractal)
  ☆34Updated 2 years ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆125Updated 2 years ago
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆86Updated this week
• selimsami / qforce
  ☆61Updated 3 months ago
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆26Updated 6 months ago
• CisnerosResearch / LICHEM
  This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …
  ☆15Updated last year
• zorkzou / Molden2AIM
  Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
  ☆57Updated 2 months ago
• MDAnalysis / MDAnalysis.github.io
  MDAnalysis home page mdanalysis.org as GitHub pages.
  ☆15Updated this week
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆44Updated last year
• chrisjsewell / PyGauss
  An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation
  ☆25Updated 3 years ago
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆34Updated 5 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆54Updated last month
• grimme-lab / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆21Updated 3 weeks ago
• bio-phys / pydiffusion
  Analyse Rotational Diffusion Tensor from MD Simulations
  ☆21Updated 11 months ago
• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆34Updated last week
• lab-cosmo / sketchmap
  Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
  ☆46Updated last year
• 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…
  ☆44Updated 7 months ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆32Updated 2 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• theochem / horton
  HORTON: Helpful Open-source Research TOol for N-fermion systems
  ☆99Updated 8 months ago
• bio-phys / MDBenchmark
  Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
  ☆80Updated last year
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆63Updated 2 months ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆43Updated this week
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 2 years ago
• choderalab / torsionfit
  Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
  ☆21Updated 4 years ago