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
  ☆52Updated last year
• MDAnalysis / pytng
  Python bindings for TNG file format
  ☆13Updated 2 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated last month
• 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
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆44Updated 2 years ago
• MolSSI / QCPortal
  A client interface to the QCArchive Project (read-only image of QCFractal)
  ☆34Updated 2 years ago
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆28Updated last month
• 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.
  ☆59Updated 5 months ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆128Updated 3 years ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆35Updated 2 years ago
• FATSLiM / fatslim
  Main code repository for FATSLiM
  ☆23Updated 3 years ago
• selimsami / qforce
  ☆61Updated 5 months ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆116Updated 3 weeks ago
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆26Updated 3 months ago
• MolSSI / QCSchema
  A Schema for Quantum Chemistry
  ☆103Updated 3 years ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆33Updated 2 years ago
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆87Updated last week
• 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
• bio-phys / pydiffusion
  Analyse Rotational Diffusion Tensor from MD Simulations
  ☆22Updated last year
• degiacom / assemble
  a tool for creating Molecular Dynamics-ready models of polymeric systems
  ☆23Updated 6 years 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…
  ☆50Updated 2 months ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆44Updated 2 months ago
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆22Updated 2 weeks ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆64Updated 3 weeks ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 5 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆56Updated last week
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆35Updated last month
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆24Updated this week
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• grimme-lab / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆21Updated 2 weeks ago