sciapp / pyMolDyn

Related projects ⓘ

Alternatives and complementary repositories for pyMolDyn

• TheoChem-VU / PyFrag
  ☆18Updated last month
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆25Updated 7 months ago
• molmod / tamkin
  TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
  ☆22Updated last year
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆25Updated last month
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆33Updated 3 months ago
• anooplab / pyar
  Python program for aggregation and reaction
  ☆20Updated last month
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆45Updated 9 months ago
• loriab / qcdb
  Databases and Interoperability in Quantum Chemistry
  ☆13Updated 6 years ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆30Updated 3 months ago
• SINGROUP / matid
  MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…
  ☆23Updated 11 months ago
• whitead / ternviz
  ☆11Updated 6 months ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 2 years ago
• TBruhn74 / SpecDis
  SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…
  ☆10Updated 7 years ago
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆24Updated 2 years ago
• lcmd-epfl / cell2mol
  ☆24Updated last week
• 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 7 years ago
• JannickWeisshaupt / OpenDFT
  Open source graphical interface to various DFT/Quantum chemistry codes
  ☆17Updated last year
• Matgenix / turbomoleio
  Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…
  ☆19Updated last week
• kjappelbaum / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆44Updated 2 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆48Updated this week
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆52Updated last week
• MolSSI-Education / CMS-Python-DevOps
  This is the older version of our Python Package Development Workshop - Please see our updated materials -
  ☆16Updated 4 years ago
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆41Updated 2 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆42Updated last week
• grimme-lab / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆20Updated this week
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆29Updated last year
• qcscine / swoose
  ☆12Updated 2 months ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆16Updated 3 years ago
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆23Updated 4 years ago