lab-cosmo / i-pi-dev_archive

Related projects: ⓘ

• libmbd / libmbd
  Many-body dispersion library
  ☆51Updated last week
• i-pi / i-pi-archive
  A Universal Force Engine
  ☆36Updated 5 years ago
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆37Updated 10 months ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆35Updated last month
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆51Updated last year
• maxscheurer / cppe
  C++ and Python library for Polarizable Embedding
  ☆21Updated 3 weeks ago
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆27Updated 2 years ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆45Updated 7 months ago
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆28Updated 2 months ago
• robashaw / libecpint
  A C++ library for the efficient evaluation of integrals over effective core potentials.
  ☆28Updated 3 months ago
• rk-lindsey / chimes_calculator
  Tools to interface ChIMES with various external codes.
  ☆20Updated 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.
  ☆50Updated 6 months ago
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆22Updated last year
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆80Updated 8 months ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆111Updated last year
• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆36Updated 4 months ago
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆82Updated last year
• dftd3 / simple-dftd3
  reimplementation of the DFT-D3 program
  ☆51Updated 2 weeks ago
• mir-group / flare_pp
  A many-body extension of the FLARE code.
  ☆35Updated 2 years ago
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆20Updated 3 weeks ago
• dmorse / simpatico
  Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids
  ☆30Updated 2 years ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆28Updated last month
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆64Updated last month
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆39Updated 2 years ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆25Updated last year
• pyflosic / pyflosic
  Python-based Fermi-Löwdin orbital self-interaction-correction
  ☆22Updated last year
• semodi / neuralxc
  Implementation of a machine learned density functional
  ☆33Updated 3 months ago
• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆32Updated 2 months ago
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆24Updated 2 years ago
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆22Updated 2 weeks ago