Alternatives and similar repositories for applied-ai-for-materials

Users that are interested in applied-ai-for-materials are comparing it to the libraries listed below

• MLMI2-CSSI / foundry
  Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry
  ☆82Updated 2 months ago
• SergeiVKalinin / MSE_Fall2024
  ☆62Updated 8 months ago
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆26Updated 4 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆39Updated 2 years ago
• materials-data-facility / awesome-bayesian-optimization
  ☆41Updated last year
• pyiron / pyiron_atomistics
  pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
  ☆45Updated this week
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆79Updated 4 years ago
• materialsvirtuallab / nano281
  Data Science for Materials Science
  ☆64Updated this week
• scikit-learn-contrib / scikit-matter
  A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities
  ☆86Updated 3 weeks ago
• sparks-baird / xtal2png
  Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
  ☆37Updated last year
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated last year
• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆33Updated 3 years ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆64Updated this week
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆38Updated last month
• TRI-AMDD / CAMD
  Agent-based sequential learning software for materials discovery
  ☆63Updated last year
• atomisticnet / MLP-beginners-guide
  Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
  ☆28Updated 4 years ago
• txie-93 / polymernet
  ☆22Updated 3 years ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆72Updated last week
• lamalab-org / pyepal
  Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.
  ☆40Updated 4 months ago
• blaiszik / ml_publication_charts
  ☆43Updated 4 months ago
• a-ws-m / unlockNN
  A Python package for adding uncertainties to neural network models of chemical systems.
  ☆26Updated 3 years ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 10 months ago
• SergeiVKalinin / MSE_Fall2023
  The materials for the Fall ML in Materials course at the UTK MSE
  ☆85Updated last year
• jaapkroe / polypy
  polygon (ring network) discovery from XYZ files
  ☆10Updated 9 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• sparks-baird / mat_discover
  A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
  ☆44Updated 11 months ago
• SimonEnsemble / mpn_charges
  predicting charges on MOF atoms via a message passing MOFs
  ☆24Updated 4 years ago
• simongravelle / GOMC-inputs
  Input script for Monte Carlo (GCMC) simulations
  ☆19Updated 11 months ago
• ML-Materials-Standards / ml-materials-checklist
  ☆34Updated 9 months ago
• lrcfmd / ChemDASH
  Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments
  ☆22Updated 2 years ago