sp8rks / MaterialsInformatics

Related projects ⓘ

Alternatives and complementary repositories for MaterialsInformatics

• anthony-wang / BestPractices
  Things that you should (and should not) do in your Materials Informatics research.
  ☆178Updated last year
• Kaaiian / CBFV
  Tool to quickly create a composition-based feature vector
  ☆25Updated 2 years ago
• hjkgrp / molSimplify
  molSimplify code
  ☆173Updated last week
• anthony-wang / CrabNet
  Predict materials properties using only the composition information!
  ☆93Updated last year
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆145Updated 4 months ago
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆86Updated 9 months ago
• by256 / icsg3d
  3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
  ☆37Updated last year
• ncfrey / resources
  A Highly Opinionated List of Open Source Materials Informatics Resources
  ☆123Updated 2 years ago
• JARVIS-Materials-Design / jarvis-tools-notebooks
  A Google-Colab Notebook Collection for Materials Design: https://jarvis.nist.gov/
  ☆66Updated 3 months ago
• materialsproject / matbench
  Matbench: Benchmarks for materials science property prediction
  ☆123Updated 3 months ago
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆133Updated this week
• materials-data-facility / matchem-llm
  A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications
  ☆78Updated 4 months ago
• CederGroupHub / chgnet
  Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
  ☆253Updated this week
• usnistgov / alignn
  Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ&hl=en https://www.youtube.com/watch?v=WYePj…
  ☆236Updated this week
• materialsproject / workshop
  The Materials Project Workshop Curriculum
  ☆112Updated last year
• bytedance / bamboo
  BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…
  ☆30Updated 4 months ago
• CompRhys / roost
  Representation Learning from Stoichiometry
  ☆53Updated last year
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆57Updated 3 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…
  ☆46Updated 10 months ago
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆46Updated 3 years ago
• PV-Lab / FTCP
  FTCP code
  ☆31Updated last year
• ML4chemArg / Intro-to-Machine-Learning-in-Chemistry
  ☆91Updated 2 years ago
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆223Updated last month
• hspark1212 / MOFTransformer
  Universal Transfer Learning in Porous Materials, including MOFs.
  ☆86Updated 5 months ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆71Updated 3 weeks ago
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Nerual Network Models for chemistry
  ☆91Updated last week
• materialsvirtuallab / pymatgen-analysis-diffusion
  This add-on to pymatgen provides tools for analyzing diffusion in materials.
  ☆98Updated 2 weeks ago
• janosh / pymatviz
  A toolkit for visualizations in materials informatics.
  ☆174Updated this week
• ulissigroup / GASpy
  ☆64Updated 3 years ago
• materialsvirtuallab / maml
  Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
  ☆369Updated last week