Alternatives and similar repositories for I-ReaxFF

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

• winterPack / ReaxFF-Optimization
  Training code used to optimize reaxff force field (via LAMMPS)
  ☆19Updated 8 years ago
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆98Updated 3 years 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…
  ☆47Updated 4 months ago
• mertyigit / INDEEDopt
  An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.
  ☆29Updated 2 years 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…
  ☆56Updated 6 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated last week
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆53Updated 7 years ago
• zhenxingwang / lammps-conp
  Constant potential method in LAMMPS
  ☆52Updated 2 years ago
• VASPsol / VASPsol
  ☆67Updated 6 months ago
• dev-zero / cp2k-tools
  DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
  ☆26Updated 6 years ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆48Updated 3 years ago
• cp2k / cp2k-input-tools
  Fully validating pure-python CP2K input file tools including preprocessing capabilities
  ☆55Updated last week
• jrschmidt2 / periodic-NBO
  ☆36Updated 6 years ago
• freitas-rodrigo / FreeEnergyLAMMPS
  Examples demonstrating how to reproduce the results in the paper.
  ☆60Updated 11 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆71Updated last year
• robinzyb / cp2kdata
  cp2k postprocessing tools
  ☆71Updated 4 months ago
• omoultosEthTuDelft / OCTP
  On-the-fly calculation of Transport Properties
  ☆26Updated 2 years ago
• compchem-cybertraining / Tutorials_CP2K
  Tutorials on CP2K calculations
  ☆57Updated 3 years ago
• ulissigroup / vasp-interactive
  ☆69Updated 2 years ago
• cp2k / cp2k-output-tools
  Python tools to handle CP2K output files
  ☆42Updated this week
• MaginnGroup / PyLAT
  ☆111Updated 3 years ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆40Updated 8 months ago
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆71Updated last year
• by-student-2017 / lammps_education_reaxff_win
  ☆39Updated this week
• 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
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆37Updated 7 months ago
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆39Updated 2 years ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆43Updated 2 weeks ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated 2 years ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆69Updated last month