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Materials Project

Introduced in The Materials Project: A materials genome approach to accelerating materials innovation archive 2025-07-28

The Materials Project is a collection of chemical compounds labelled with different attributes. The labelling is performed by different simulations, most of them at DFT level of theory.

The dataset links:

HomepageBenchmarksPapers JSON

Benchmarks archive 2025-07-28

All 1 leaderboard whose dataset resolves to this page shown (sort by any header). "First row" is the archive's own first row at snapshot, in the archive's row order; nothing here re-ranks and metric direction is not asserted.

First row (archive order)PaperCode
Formation Energy Materials Project CartNet MAE 17.47 A Cartesian Encoding Graph Neural Network for Crystal... imatge-upc/CartNet 9 Compare

Papers archive 2025-07-28

8 shown of 8 papers with a leaderboard row on this dataset's benchmarks, newest first. The archive's own "papers using this dataset" list was never published, so this is the benchmark-backed subset; the archive's count for this dataset is 157. The Syntology column is from Syntology's graph (read 2026-09-24), stated per sample; it is not part of any archive number.

DateSamples run Syntology
A Cartesian Encoding Graph Neural Network for Crystal Structures Property Prediction: Application to Thermal Ellipsoid Estimation 1 1 30 Jan 2025 not harvested
Efficient Approximations of Complete Interatomic Potentials for Crystal Property Prediction 1 1 12 Jun 2023 not harvested
Periodic Graph Transformers for Crystal Material Property Prediction 2 1 23 Sep 2022 ran 4 of 9 samples (5 unverified)
MT-CGCNN: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Prediction 1 1 14 Nov 2018 not harvested
Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materials 5 2 8 Jun 2018 ran 4 of 22 samples (18 unverified; 4 pointer-only for licence)
SchNet - a deep learning architecture for molecules and materials 5 1 ran 4 of 4 samples (0 unverified)
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals 3 1 ran 0 of 9 samples (9 unverified)
Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties 4 1 ran 3 of 4 samples (1 unverified)

Dataset loaders archive 2025-07-28

No loader listed in the archive.

Tasks archive 2025-07-28

Formation EnergyBand Gap

License archive 2025-07-28

CC BY 4.0

Modalities archive 2025-07-28

Graphs

Languages archive 2025-07-28

No language tagged.

Variants archive 2025-07-28

  • Materials Project

1 variant name, as the archive lists them.

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