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
  ☆35Updated 2 years ago
• AIforGreatGood / charge3net
  [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials
  ☆69Updated 10 months ago
• sparks-baird / mat_discover
  A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
  ☆45Updated last year
• lrcfmd / ipcsp
  Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings
  ☆48Updated 2 years ago
• CompRhys / aviary
  The Wren sits on its Roost in the Aviary.
  ☆61Updated 2 months ago
• usccolumbia / mtransformer
  Materials Transformers
  ☆25Updated 2 years ago
• zhenpengyao / Supramolecular_VAE
  ☆35Updated 3 months ago
• MilesZhao / PGCGM
  Source code for generating materials with 20 space groups using PGCGM
  ☆34Updated 3 years ago
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆41Updated last year
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆133Updated 2 weeks ago
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆71Updated 7 months ago
• usnistgov / jarvis_leaderboard
  A large scale benchmark of materials design methods: https://www.nature.com/articles/s41524-024-01259-w
  ☆72Updated 2 months ago
• xiaohang007 / SLICES
  SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS
  ☆134Updated last week
• materialsproject / matbench
  Matbench: Benchmarks for materials science property prediction
  ☆179Updated last year
• usnistgov / atomvision
  Deep learning framework for atomistic image data
  ☆34Updated 4 months ago
• jan-janssen / LangSim
  Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim
  ☆79Updated 5 months ago
• ppdebreuck / modnet
  MODNet: a framework for machine learning materials properties
  ☆103Updated 7 months ago
• CompRhys / roost
  Representation Learning from Stoichiometry
  ☆59Updated 3 years ago
• kaist-amsg / Composition-Conditioned-Crystal-GAN
  Composition-Conditioned Crystal GAN pytorch code
  ☆43Updated 3 years ago
• zhantaochen / phonondos_e3nn
  Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"
  ☆28Updated 3 years ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆85Updated 2 years ago
• njszym / XRD-AutoAnalyzer
  ☆112Updated 4 months ago
• cyye001 / Con-CDVAE
  This is a conditionally generative model for crystal structures based on a modified version of CDVAE.
  ☆37Updated 2 months ago
• aronwalsh / MLforMaterials
  Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
  ☆101Updated 2 months ago
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆66Updated 3 weeks ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆82Updated 3 years ago
• txie-93 / gdynet
  Unsupervised learning of atomic scale dynamics from molecular dynamics.
  ☆84Updated 4 years ago
• matbench-submission-coGN / CrystalGNNs
  ☆10Updated 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.
  ☆38Updated 2 years ago
• gomes-lab / Mat2Spec
  ☆29Updated 3 years ago