Alternatives and similar repositories for materials

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

• blaiszik / awesome-matchem-datasets
  ☆258Updated 3 weeks ago
• TorchSim / torch-sim
  Torch-native, batchable, atomistic simulations.
  ☆353Updated this week
• schwallergroup / ai4chem_course
  EPFL CH-457 "AI for chemistry"
  ☆226Updated 6 months ago
• materialsproject / matbench
  Matbench: Benchmarks for materials science property prediction
  ☆174Updated last year
• janosh / matbench-discovery
  An evaluation framework for machine learning models simulating high-throughput materials discovery.
  ☆199Updated last week
• lantunes / CrystaLLM
  A Large Language Model of the CIF format for Crystal Structure Generation
  ☆136Updated last month
• learningmatter-mit / NeuralForceField
  Neural Network Force Field based on PyTorch
  ☆281Updated 2 months ago
• facebookresearch / all-atom-diffusion-transformer
  Official implementation of All Atom Diffusion Transformers (ICML 2025)
  ☆270Updated 2 months ago
• ChangwenXu98 / TransPolymer
  Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch
  ☆79Updated 2 years ago
• sarpaykent / GotenNet
  [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks
  ☆55Updated last month
• 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
  ☆99Updated last year
• LLNL / graphite
  A repository for implementing graph network models based on atomic structures.
  ☆95Updated last year
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆140Updated last year
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆142Updated last week
• IntelLabs / matsciml
  Open MatSci ML Toolkit is a framework for prototyping and scaling out deep learning models for materials discovery supporting widely used…
  ☆182Updated 7 months ago
• Fung-Lab / MatDeepLearn
  MatDeepLearn, package for graph neural networks in materials chemistry
  ☆198Updated 2 years ago
• hjkgrp / molSimplify
  molSimplify code
  ☆198Updated 2 weeks ago
• kjappelbaum / gptchem
  ☆255Updated last year
• xiaohang007 / SLICES
  SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS
  ☆126Updated last month
• usnistgov / alignn
  Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary
  ☆287Updated 2 months ago
• AlexDuvalinho / geometric-gnns
  List of Geometric GNNs for 3D atomic systems
  ☆119Updated last year
• materialsvirtuallab / matgl
  Graph deep learning library for materials
  ☆464Updated this week
• sustainable-processes / ORDerly
  Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)
  ☆114Updated 4 months ago
• hyunp2 / ghp_mof
  ☆24Updated last year
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆201Updated this week
• torchmd / torchmd-net
  Training neural network potentials
  ☆447Updated 2 months ago
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆83Updated 2 months ago
• openmm / spice-dataset
  A collection of QM data for training potential functions
  ☆186Updated 9 months ago
• isayevlab / AIMNet2
  ☆153Updated last year
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆79Updated 4 years ago