lan496 / torch-m3gnet

Related projects ⓘ

Alternatives and complementary repositories for torch-m3gnet

• antoniuk1 / SynthNN
  ☆14Updated last year
• AC-BO-Hackathon / ac-bo-hackathon.github.io
  ☆10Updated 2 months ago
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆34Updated 5 months ago
• ml-evs / this-material-does-not-exist
  Vote on whether you think predicted crystal structures could be synthesised
  ☆15Updated 3 months ago
• zhenpengyao / Supramolecular_VAE
  ☆31Updated 4 years ago
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆22Updated 5 months ago
• BlauGroup / HiPRGen
  ☆20Updated 2 weeks ago
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆13Updated 2 weeks ago
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆25Updated 2 months ago
• muhrin / milad
  Moment Invariants Local Atomic Descriptor
  ☆30Updated 3 months ago
• lantunes / CrystaLLM
  A Large Language Model of the CIF format for Crystal Structure Generation
  ☆55Updated last month
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆17Updated 2 years ago
• wengroup / matten
  MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials
  ☆30Updated 3 weeks ago
• parkjunkil / ZeoDiff
  ☆16Updated 3 months ago
• molmd / mispr
  A software for automating materials science computations
  ☆30Updated 4 months ago
• sparks-baird / mat_discover
  A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
  ☆39Updated 3 months ago
• kjappelbaum / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆44Updated 2 months ago
• tcnicholas / chic
  Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…
  ☆12Updated this week
• lrcfmd / ICSDClient
  A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…
  ☆14Updated this week
• 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.
  ☆35Updated last year
• CumbyLab / gridrdf
  Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…
  ☆12Updated last year
• kjappelbaum / mofchecker
  Basic sanity checks for MOFs.
  ☆22Updated last year
• zincware / ZnDraw
  Display and Edit Molecules
  ☆31Updated this week
• aimat-lab / ChemMatData
  An overview over chemical datasets and where to find them
  ☆17Updated last year
• ASK-Berkeley / StABlE-Training
  A repo to finetune NNIPs by training on observables
  ☆13Updated 7 months ago
• gomes-lab / Mat2Spec
  ☆28Updated 2 years ago
• lrcfmd / ChemDASH
  Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments
  ☆22Updated last year
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆24Updated last year
• bafgreat / mofstructure
  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…
  ☆18Updated last week
• lcmd-epfl / cell2mol
  ☆24Updated this week