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Papers Benchmarks Datasets Tasks

Crystal Property Prediction research benchmarks · SOTA2 Research

Crystal Property Prediction

Benchmarks

Dataset NameSOTA MethodSort

Dataset NameSOTA methodMetricTrendResultsLast Updated

0.027Formation Energy MAE (eV/atom)

23

Jun 4, 2026

Materials Project (MP)

0.015Formation Energy MAE

22

Jun 23, 2026

JARVIS-DFT (80/10/10 split)

0.026Formation Energy MAE

19

Jun 2, 2026

Materials Project (test)

17.07MAE Formation Energy (meV/atom)

12

Jun 4, 2026

OQMD-EXP (20% test)

0.068MAE

4

Jun 2, 2026

OQMD-EXP 80% (test)

0.097MAE

4

Jun 2, 2026

OQMD-EXP full (test)

0.205MAE

4

Jun 2, 2026

Molecular crystals OMC (test)

0.84Energy/Atom

4

Mar 5, 2026

Popular datasets

OQMD Materials Project JARVIS Molecular crystals OMC JARVIS-DFT

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