Alternatives and similar repositories for novel-materials-screening

Users that are interested in novel-materials-screening are comparing it to the libraries listed below

• CederGroupHub / SynthesisSimilarity
  ☆32Updated 2 years ago
• usnistgov / atomvision
  Deep learning framework for atomistic image data
  ☆34Updated 3 months ago
• sparks-baird / mat_discover
  A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
  ☆45Updated last year
• CompRhys / aviary
  The Wren sits on its Roost in the Aviary.
  ☆61Updated 2 months ago
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆41Updated last year
• jan-janssen / LangSim
  Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim
  ☆76Updated 4 months ago
• computron / pymatgen_tutorials
  Tutorials for using the pymatgen library
  ☆62Updated 6 months ago
• usccolumbia / mtransformer
  Materials Transformers
  ☆25Updated 2 years ago
• MilesZhao / PGCGM
  Source code for generating materials with 20 space groups using PGCGM
  ☆34Updated 2 years 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 2 years ago
• AIforGreatGood / charge3net
  [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials
  ☆67Updated 9 months ago
• CederGroupHub / s4
  Solid-state synthesis science analyzer. Thermo, features, ML, and more.
  ☆26Updated 3 years ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆85Updated 2 years ago
• PV-Lab / FTCP
  FTCP code
  ☆35Updated 2 years ago
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆70Updated 6 months ago
• usnistgov / jarvis_leaderboard
  A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w
  ☆72Updated last month
• aronwalsh / MLforMaterials
  Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
  ☆97Updated last month
• lrcfmd / ElMD
  The Element Movers Distance for chemical composition similarity
  ☆36Updated 8 months ago
• xiaohang007 / SLICES
  SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS
  ☆127Updated last month
• zhenpengyao / Supramolecular_VAE
  ☆34Updated 2 months ago
• txie-93 / gdynet
  Unsupervised learning of atomic scale dynamics from molecular dynamics.
  ☆83Updated 3 years ago
• hackingmaterials / robocrystallographer
  Automatic generation of crystal structure descriptions.
  ☆125Updated last week
• m-k-S / awesome-machine-learning-atomistic-simulation
  An overview of literature that discusses the use of machine learning for atomistic simulations
  ☆45Updated 2 years ago
• JARVIS-Materials-Design / jarvis-tools-notebooks
  This repository is no longer maintained. For the latest updates and continued development, please visit: https://github.com/atomgptlab/ja…
  ☆93Updated 4 months ago
• ppdebreuck / modnet
  MODNet: a framework for machine learning materials properties
  ☆102Updated 7 months ago
• learningmatter-mit / surface-sampling
  MCMC-based algorithm for sampling surface reconstructions
  ☆37Updated 2 months ago
• lamalab-org / MatText
  Text-based modeling of materials.
  ☆34Updated last year
• CompRhys / roost
  Representation Learning from Stoichiometry
  ☆59Updated 2 years ago
• gomes-lab / Mat2Spec
  ☆29Updated 3 years ago
• RaymondZhurm / WyCryst
  Wyckoff Inorganic Crystal Generator Framework
  ☆26Updated 9 months ago