Table 1 Benchmark datasets. List of all 28 material properties used to benchmark the ML models in this work, together with the dataset size and the original training, validation, and test set proportions.
From: Compositionally restricted attention-based network for materials property predictions
Dataset name | Source | Material property | # Samples | (Train/val/test) % |
|---|---|---|---|---|
castelli | Formation enthalpy (perovskites) | 18928 | 5-fold (72/8/20) | |
dielectric | Refractive index | 4764 | 5-fold (72/8/20) | |
elasticity_log10(G_VRH) | log10(shear modulus (VRH)) | 10987 | 5-fold (72/8/20) | |
elasticity_log10(K_VRH) | log10(bulk modulus (VRH)) | 10987 | 5-fold (72/8/20) | |
expt_gap | Experimental band gap | 4764 | 5-fold (72/8/20) | |
jdft2d | Exfoliation energy | 636 | 5-fold (72/8/20) | |
mp_e_form | Formation energy per atom | 132752 | 5-fold (72/8/20) | |
mp_gap | Band gap | 106113 | 5-fold (72/8/20) | |
phonons | Phonon frequency | 1265 | 5-fold (72/8/20) | |
steels_yield | Steels yield strength | 312 | 5-fold (72/8/20) | |
aflow__ael_bulk_modulus_vrh | AFLOW54 | Bulk modulus (VRH) | 4905 | (70/15/15) |
aflow__ael_debye_temperature | AFLOW54 | Debye temperature | 4905 | (70/15/15) |
aflow__ael_shear_modulus_vrh | AFLOW54 | Shear modulus (VRH) | 4905 | (70/15/15) |
aflow__agl_thermal_conductivity_300K | AFLOW54 | Thermal conductivity | 4896 | (70/15/15) |
aflow__agl_thermal_expansion_300K | AFLOW54 | Thermal expansion | 4895 | (70/15/15) |
aflow__Egap | AFLOW54 | Band gap | 27841 | (70/15/15) |
aflow__energy_atom | AFLOW54 | Energy per atom | 27844 | (70/15/15) |
CritExam__Ed | Bartel et al.55 | Decomposition enthalpy | 85014 | (70/15/15) |
CritExam__Ef | Bartel et al.55 | Formation enthalpy | 85014 | (70/15/15) |
mp_bulk_modulus | Bulk modulus | 7632 | (70/15/15) | |
mp_elastic_anisotropy | MP (Oct. 2018)57 | Ratio of elastic anisotropy | 7659 | (70/15/15) |
mp_e_hull | MP (Oct. 2018)57 | Energy above the convex hull | 83983 | (70/15/15) |
mp_mu_b | MP (Oct. 2018)57 | Magnetization of the unit cell | 83973 | (70/15/15) |
mp_shear_modulus | Shear modulus | 7437 | (70/15/15) | |
OQMD_Bandgap | OQMD6 | Band gap | 341696 | (70/15/15) |
OQMD_Energy_per_atom | OQMD6 | Energy per atom | 341788 | (70/15/15) |
OQMD_Formation_Enthalpy | OQMD6 | Formation enthalpy | 341788 | (70/15/15) |
OQMD_Volume_per_atom | OQMD6 | Volume per atom | 341788 | (70/15/15) |
