Alternatives and similar repositories for I-ReaxFF

Users that are interested in I-ReaxFF are comparing it to the libraries listed below

• ulissigroup / vasp-interactive
  ☆67Updated 2 years ago
• winterPack / ReaxFF-Optimization
  Training code used to optimize reaxff force field (via LAMMPS)
  ☆19Updated 8 years ago
• freitas-rodrigo / FreeEnergyLAMMPS
  Examples demonstrating how to reproduce the results in the paper.
  ☆57Updated 9 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated last week
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆96Updated 3 years ago
• MarsalekGroup / aml
  A... M... L...
  ☆50Updated 3 years ago
• VASPsol / VASPsol
  ☆60Updated 4 months ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆28Updated 5 months 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…
  ☆44Updated 2 months ago
• zhenxingwang / lammps-conp
  Constant potential method in LAMMPS
  ☆51Updated 2 years ago
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆39Updated 2 years ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆49Updated 3 years ago
• mertyigit / INDEEDopt
  An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.
  ☆29Updated last year
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆53Updated 7 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated 2 years ago
• SarkisovGitHub / PoreBlazer
  PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…
  ☆54Updated last year
• omoultosEthTuDelft / OCTP
  On-the-fly calculation of Transport Properties
  ☆26Updated 2 years ago
• tongzhugroup / mddatasetbuilder
  A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
  ☆40Updated last week
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆82Updated 3 weeks ago
• deepmodeling / reacnetgenerator
  an automatic reaction network generator for reactive molecular dynamics simulation
  ☆91Updated this week
• jrschmidt2 / periodic-NBO
  ☆36Updated 5 years ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆35Updated 5 months ago
• 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…
  ☆55Updated 6 years ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 10 months ago
• potfit / potfit
  potfit force-matching code
  ☆40Updated last year
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆42Updated 7 months ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆41Updated last month
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆65Updated last year
• tobacco-mofs / tobacco_3.0
  ☆60Updated 4 years ago
• compchem-cybertraining / Tutorials_CP2K
  Tutorials on CP2K calculations
  ☆54Updated 3 years ago