Alternatives and similar repositories for transport-coefficients-MSD:

Users that are interested in transport-coefficients-MSD are comparing it to the libraries listed below

• velocirobbie / make-graphitics
  ☆42Updated 4 years ago
• Iourarum / GOPY
  ☆26Updated 2 years ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆58Updated 6 months ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆51Updated 6 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆35Updated this week
• MarsalekGroup / aml
  A... M... L...
  ☆47Updated 3 years ago
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆38Updated 2 years ago
• CMMRLab / LUNAR
  ☆28Updated this week
• orlandoacevedo / DES
  Deep eutectic solvent force field parameters (OPLS-DES)
  ☆13Updated 2 years ago
• mme-ucl / CmuMD
  CmuMD implementation for PLUMED2
  ☆15Updated last year
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆18Updated 3 months ago
• bjmorgan / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆63Updated 2 weeks ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• akohlmey / topotools
  VMD plugin for manipulating topology information
  ☆35Updated last month
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆22Updated last year
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆46Updated 3 years ago
• ulissigroup / vasp-interactive
  ☆65Updated last year
• dspoel / IR-Spectra
  Code and examples to compute IR spectra from normal mode analysis
  ☆11Updated 2 years ago
• jtcrum / zse
  Zeolite Simulation Environment
  ☆20Updated 8 months ago
• winterPack / ReaxFF-Optimization
  Training code used to optimize reaxff force field (via LAMMPS)
  ☆19Updated 7 years ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆46Updated 7 months ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 4 months ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆72Updated last year
• iRASPA / RASPA3
  This software is a general purpose classical simulation package.
  ☆52Updated last week
• SarkisovGitHub / PoreBlazer
  PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…
  ☆50Updated last year
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆31Updated last year
• degiacom / assemble
  a tool for creating Molecular Dynamics-ready models of polymeric systems
  ☆22Updated 5 years ago
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆26Updated last year
• omoultosEthTuDelft / OCTP
  On-the-fly calculation of Transport Properties
  ☆23Updated last year
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆66Updated this week