votca / csg

Related projects: ⓘ

• dmorse / simpatico
  Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids
  ☆30Updated 2 years ago
• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆32Updated 2 months ago
• votca / votca
  The source of the votca-csg and xtp packages
  ☆47Updated 3 weeks ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆35Updated last month
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆28Updated last month
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆24Updated 2 years ago
• libmbd / libmbd
  Many-body dispersion library
  ☆51Updated last week
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆27Updated 2 years ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆28Updated last year
• grimme-lab / stda
  stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)
  ☆29Updated last year
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆82Updated last year
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆20Updated 3 weeks ago
• TinkerTools / tinker-hp
  Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
  ☆79Updated last week
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆32Updated last year
• dftd3 / simple-dftd3
  reimplementation of the DFT-D3 program
  ☆51Updated 2 weeks ago
• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆36Updated 4 months ago
• erikkjellgren / SlowQuant
  ☆39Updated this week
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆24Updated 3 weeks ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆45Updated 7 months ago
• 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.
  ☆50Updated 6 months ago
• qmcurrents / gimic
  Gauge-including magnetically induced currents.
  ☆28Updated 9 months ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆54Updated 2 months ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆40Updated 2 weeks ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆28Updated this week
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆43Updated last week
• abelcarreras / PyQchem
  Python interface for Q-Chem
  ☆20Updated last month
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆25Updated last year
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆22Updated last year
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆28Updated 2 months ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆38Updated 2 years ago