Alternatives and similar repositories for materials

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

• blaiszik / awesome-matchem-datasets
  ☆183Updated this week
• Radical-AI / torch-sim
  Torch-native, batchable, atomistic simulation.
  ☆247Updated this week
• schwallergroup / ai4chem_course
  EPFL CH-457 "AI for chemistry"
  ☆193Updated 2 months ago
• materialsproject / matbench
  Matbench: Benchmarks for materials science property prediction
  ☆160Updated 10 months ago
• 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
  ☆98Updated last year
• lantunes / CrystaLLM
  A Large Language Model of the CIF format for Crystal Structure Generation
  ☆112Updated 6 months ago
• facebookresearch / all-atom-diffusion-transformer
  Official implementation of All Atom Diffusion Transformers (ICML 2025)
  ☆242Updated last month
• janosh / matbench-discovery
  An evaluation framework for machine learning models simulating high-throughput materials discovery.
  ☆170Updated last week
• Ramprasad-Group / polyBERT
  polyBERT: A chemical language model to enable fully machine-driven ultrafast polymer informatics
  ☆58Updated 10 months ago
• learningmatter-mit / NeuralForceField
  Neural Network Force Field based on PyTorch
  ☆276Updated last month
• openmm / spice-dataset
  A collection of QM data for training potential functions
  ☆176Updated 5 months ago
• facebookresearch / JMP
  Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.
  ☆59Updated 8 months ago
• kjappelbaum / gptchem
  ☆251Updated last year
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆132Updated last year
• LLNL / graphite
  A repository for implementing graph network models based on atomic structures.
  ☆85Updated 11 months ago
• microsoft / syntheseus
  Package for Retrosynthetic Planning
  ☆152Updated last week
• torchmd / torchmd-net
  Training neural network potentials
  ☆419Updated last month
• sarpaykent / GotenNet
  [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks
  ☆39Updated last month
• Open-Catalyst-Project / Open-Catalyst-Dataset
  Workflow for creating and analyzing the Open Catalyst Dataset
  ☆109Updated 5 months ago
• isayevlab / AIMNet2
  ☆144Updated 10 months ago
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Nerual Network Models for chemistry
  ☆149Updated last week
• molmod / psiflow
  scalable molecular simulation
  ☆136Updated 2 weeks ago
• thorben-frank / mlff
  Build neural networks for machine learning force fields with JAX
  ☆122Updated last month
• ChangwenXu98 / TransPolymer
  Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch
  ☆70Updated last year
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆99Updated 2 weeks ago
• ur-whitelab / MDCrow
  Molecular dynamics simulations with an LLM agent
  ☆198Updated 3 months ago
• xiaohang007 / SLICES
  SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS
  ☆114Updated 3 months ago
• vertaix / LLM-Prop
  A repository for the LLM-Prop implementation
  ☆42Updated last year
• hjkgrp / molSimplify
  molSimplify code
  ☆194Updated last week
• kjappelbaum / awesome-chemistry-datasets
  overview of datasets for ML in chemistry
  ☆342Updated 11 months ago