Alternatives and similar repositories for ml-catalysis

Users that are interested in ml-catalysis are comparing it to the libraries listed below

• itakigawa / ml-catalysis
  Machine Learning for Catalyst Design and Discovery
  ☆17Updated 6 years ago
• compchem-cybertraining / Tutorials_CP2K
  Tutorials on CP2K calculations
  ☆54Updated 3 years ago
• omidshy / aMD
  A collection of Python scripts for computing physical properties and analyzing trajectories from molecular dynamics simulations.
  ☆16Updated 2 weeks ago
• kmcos / kmcos
  Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.
  ☆23Updated last month
• simongravelle / python-for-lammps
  Python scripts for dealing with molecular dynamics script for LAMMPS
  ☆17Updated 2 years ago
• BingqingCheng / cace
  ☆89Updated 2 weeks ago
• deepmodeling / reacnetgenerator
  an automatic reaction network generator for reactive molecular dynamics simulation
  ☆91Updated last week
• lammpstutorials / lammpstutorials-inputs
  LAMMPS input from lammpstutorials.github.io
  ☆48Updated this week
• MaginnGroup / PyLAT
  ☆109Updated 2 years ago
• by-student-2017 / lammps_education_reaxff_win
  ☆39Updated 6 months 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
• nuwan-d / LAMMPS_tutorials_for_short_courses
  Required LAMMPS and MATLAB files for several molecular dynamics simulations.
  ☆42Updated 3 years ago
• orlandoacevedo / DES
  Deep eutectic solvent force field parameters (OPLS-DES)
  ☆14Updated 3 years ago
• dwsideriusNIST / LAMMPS_Examples
  Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models
  ☆87Updated 3 years ago
• ulissigroup / GASpy
  ☆70Updated 4 years ago
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆39Updated 2 years ago
• yiming-xu / LAMMPS_Simulation
  Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling
  ☆30Updated 6 years ago
• lammpstutorials / lammpstutorials.github.io
  LAMMPS tutorials for both beginners and advanced users
  ☆118Updated last week
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆52Updated 7 years ago
• zhenxingwang / lammps-conp
  Constant potential method in LAMMPS
  ☆51Updated 2 years ago
• tgraphite / reax_tools
  A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.
  ☆57Updated last month
• robinzyb / cp2kdata
  cp2k postprocessing tools
  ☆68Updated 2 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
• freitas-rodrigo / FreeEnergyLAMMPS
  Examples demonstrating how to reproduce the results in the paper.
  ☆57Updated 9 months ago
• Matgenix / pysisso
  Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.
  ☆55Updated last year
• hspark1212 / MOFTransformer
  Universal Transfer Learning in Porous Materials, including MOFs.
  ☆107Updated last year
• bytedance / bamboo
  BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…
  ☆116Updated 3 months ago
• tongzhugroup / mddatasetbuilder
  A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
  ☆40Updated this week
• Pravanop / Perovskite-Prediction
  Predicting new perovskites with ensemble Machine Learning algorithms
  ☆10Updated 4 years ago
• paduagroup / clandp
  Force field for ionic liquids
  ☆65Updated 2 months ago