Alternatives and similar repositories for ml-catalysis

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

• atomisticnet / ml-catalysis
  Machine Learning for Catalysis
  ☆20Updated 2 years ago
• dwsideriusNIST / LAMMPS_Examples
  Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models
  ☆87Updated 4 years ago
• simongravelle / python-for-lammps
  Python scripts for dealing with molecular dynamics script for LAMMPS
  ☆18Updated 3 years ago
• NU-CUCIS / ElemNet
  Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction
  ☆99Updated 2 weeks ago
• deepmodeling / reacnetgenerator
  an automatic reaction network generator for reactive molecular dynamics simulation
  ☆95Updated this week
• blaiszik / Materials-Databases
  ☆102Updated 4 months ago
• compchem-cybertraining / Tutorials_CP2K
  Tutorials on CP2K calculations
  ☆62Updated 4 years ago
• anthony-wang / CrabNet
  Predict materials properties using only the composition information!
  ☆120Updated 2 years ago
• by-student-2017 / lammps_education_reaxff_win
  ☆39Updated 3 months ago
• ulissigroup / GASpy
  ☆73Updated 4 years ago
• nuwan-d / polymer_metal_interface
  Provides some useful information and the LAMMPS input files to model a polymer-metal interface.
  ☆39Updated 4 years ago
• lammpstutorials / lammpstutorials.github.io
  LAMMPS tutorials for both beginners and advanced users
  ☆132Updated 3 months ago
• VlachosGroup / Intro-to-KMC
  Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks
  ☆27Updated 6 years ago
• Teoroo-CMC / PiNN
  A Python library for building atomic neural networks
  ☆122Updated this week
• by256 / icsg3d
  3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
  ☆43Updated 2 years ago
• tongzhugroup / mddatasetbuilder
  A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
  ☆41Updated last week
• Matgenix / pysisso
  Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.
  ☆63Updated last year
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆101Updated 8 months ago
• pauliacomi / pyGAPS
  A framework for processing adsorption data and isotherm fitting
  ☆83Updated 10 months ago
• lammpstutorials / lammpstutorials-inputs
  LAMMPS input from lammpstutorials.github.io
  ☆58Updated 3 months ago
• nuwan-d / LAMMPS_tutorials_for_short_courses
  Required LAMMPS and MATLAB files for several molecular dynamics simulations.
  ☆44Updated 4 years ago
• SUNCAT-Center / catmap
  Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
  ☆114Updated last year
• yiming-xu / LAMMPS_Simulation
  Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling
  ☆32Updated 6 years ago
• hackingmaterials / matminer_examples
  A repo of examples for the matminer (https://github.com/hackingmaterials/matminer) code
  ☆120Updated 4 years ago
• txie-93 / gdynet
  Unsupervised learning of atomic scale dynamics from molecular dynamics.
  ☆85Updated 4 years ago
• MaginnGroup / PyLAT
  ☆112Updated 3 years ago
• Kaaiian / Houston_ML_in_MSE_workshop
  Code to help you get started using machine learning in materials science
  ☆19Updated 6 years ago
• jstanai / Machine-Learning-Perovskite-Properties-for-Photovoltaics
  Quantum-Wise VNL Application for Perovskite Building and Machine Learning
  ☆11Updated 5 years ago
• nuwan-d / graphene_tensile_test
  LAMMPS scripts to simulate uniaxial tensile test of a graphene Sample
  ☆36Updated 5 years ago
• CitrineInformatics / MPEA_dataset
  Expanded dataset of mechanical properties and observed phases of multi-principal element alloys
  ☆43Updated 3 years ago