by-student-2017 / lammps_education_reaxff_win

Related projects ⓘ

Alternatives and complementary repositories for lammps_education_reaxff_win

• winterPack / ReaxFF-Optimization
  Training code used to optimize reaxff force field (via LAMMPS)
  ☆18Updated 7 years ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆47Updated 6 years ago
• mz8879813 / LammpsPostprocessing
  Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data
  ☆12Updated 5 years ago
• freitas-rodrigo / FreeEnergyLAMMPS
  Examples demonstrating how to reproduce the results in the paper.
  ☆49Updated 2 weeks ago
• dadaoqiuzhi / RMD_Digging
  RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…
  ☆35Updated last week
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆36Updated last year
• yiming-xu / LAMMPS_Simulation
  Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling
  ☆27Updated 5 years ago
• USCCACS / ThermalTools
  LAMMPS plugins for thermal conductivity and density of states calculation
  ☆45Updated 5 years ago
• MarsalekGroup / aml
  A... M... L...
  ☆47Updated 2 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆20Updated last year
• simongravelle / python-for-lammps
  Python scripts for dealing with molecular dynamics script for LAMMPS
  ☆17Updated 2 years ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆32Updated 10 months ago
• velocirobbie / make-graphitics
  ☆39Updated 4 years ago
• mme-ucl / CmuMD
  CmuMD implementation for PLUMED2
  ☆14Updated last year
• avishart / CP2K_Editor
  CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…
  ☆51Updated 5 years ago
• plrodolfo / FluidFreeEnergyforLAMMPS
  Fluid-phase Free-energy Calculation package for LAMMPS
  ☆24Updated 2 years ago
• ulissigroup / vasp-interactive
  ☆62Updated last year
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 2 years ago
• gcmt-group / sod
  Site-Occupation Disorder
  ☆37Updated last year
• compchem-cybertraining / Tutorials_CP2K
  Tutorials on CP2K calculations
  ☆43Updated 2 years ago
• materialsvirtuallab / snap
  Repository for spectral neighbor analysis potential (SNAP) model development.
  ☆37Updated 4 years ago
• jag1g13 / pdb2lmp
  Convert PDB files to LAMMPS data and force field files.
  ☆18Updated 7 years ago
• mogroupumd / aimd
  ☆39Updated 6 years ago
• tongzhugroup / mddatasetbuilder
  A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
  ☆37Updated this week
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆51Updated 3 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆34Updated 2 weeks ago
• giorginolab / vmd_density_profile
  Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.
  ☆35Updated last year
• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆55Updated last year
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆41Updated 9 months ago