all 42 datasets available in matminer here. Name Description Entries boltztrap_mp Effective mass and thermoelectric properties of 8924 compounds in The Materials Project database that are calculated by the BoltzTraP software package run on the GGA-PBE or GGA+U density functional theory calculation results 8924 brgoch_superhard_training 2574 materials used for training regressors that predict shear and bulk modulus. 2574 castelli_perovskites 18,928 perovskites generated with ABX combinatorics, calculating gllbsc band gap and pbe structure, and also reporting absolute band edge positions and heat of formation. 18928 citrine_thermal_conductivity Thermal conductivity of 872 compounds measured experimentally and retrieved from Citrine database from various references 872 dielectric_constant 1,056 structures with dielectric properties, calculated with DFPT-PBE. 1056 double_perovskites_gap Band gap of 1306 double perovskites (a_1-b_1-a_2-b_2-O6) calculated using Gritsenko, van Leeuwen, van Lenthe and Baerends potential (gllbsc) in GPAW. 1306 double_perovskites_gap_lumo Supplementary lumo data of 55 atoms for the double_perovskites_gap dataset. 55 elastic_tensor_2015 1,181 structures with elastic properties calculated with DFT-PBE. 1181 expt_formation_enthalpy Experimental formation enthalpies for inorganic compounds, collected from years of calorimetric experiments 1276 expt_formation_enthalpy_kingsbury Dataset containing experimental standard formation enthalpies for solids 2135 expt_gap Experimental band gap of 6354 inorganic semiconductors. 6354 expt_gap_kingsbury Identical to the matbench_expt_gap dataset, except that Materials Project database IDs (mp-ids) have been associated with each material using the same method as described for the expt_formation_enthalpy_kingsbury dataset 4604 flla 3938 structures and computed formation energies from “Crystal Structure Representations for Machine Learning Models of Formation Energies.” 3938 glass_binary Metallic glass formation data for binary alloys, collected from various experimental techniques such as melt-spinning or mechanical alloying 5959 glass_binary_v2 Identical to glass_binary dataset, but with duplicate entries merged 5483 glass_ternary_hipt Metallic glass formation dataset for ternary alloys, collected from the high-throughput sputtering experiments measuring whether it is possible to form a glass using sputtering 5170 glass_ternary_landolt Metallic glass formation dataset for ternary alloys, collected from the “Nonequilibrium Phase Diagrams of Ternary Amorphous Alloys,’ a volume of the Landolt– Börnstein collection 7191 heusler_magnetic 1153 Heusler alloys with DFT-calculated magnetic and electronic properties 1153 jarvis_dft_2d Various properties of 636 2D materials computed with the OptB88vdW and TBmBJ functionals taken from the JARVIS DFT database. 636 jarvis_dft_3d Various properties of 25,923 bulk materials computed with the OptB88vdW and TBmBJ functionals taken from the JARVIS DFT database. 25923 jarvis_ml_dft_training Various properties of 24,759 bulk and 2D materials computed with the OptB88vdW and TBmBJ functionals taken from the JARVIS DFT database. 24759 m2ax Elastic properties of 223 stable M2AX compounds from “A comprehensive survey of M2AX phase elastic properties” by Cover et al 223 matbench_dielectric Matbench v0.1 test dataset for predicting refractive index from structure 4764 matbench_expt_gap Matbench v0.1 test dataset for predicting experimental band gap from composition alone 4604 matbench_expt_is_metal Matbench v0.1 test dataset for classifying metallicity from composition alone 4921 matbench_glass Matbench v0.1 test dataset for predicting full bulk metallic glass formation ability from chemical formula 5680 matbench_jdft2d Matbench v0.1 test dataset for predicting exfoliation energies from crystal structure (computed with the OptB88vdW and TBmBJ functionals) 636 matbench_log_gvrh Matbench v0.1 test dataset for predicting DFT log10 VRH-average shear modulus from structure 10987 matbench_log_kvrh Matbench v0.1 test dataset for predicting DFT log10 VRH-average bulk modulus from structure 10987 matbench_mp_e_form Matbench v0.1 test dataset for predicting DFT formation energy from structure 132752 matbench_mp_gap Matbench v0.1 test dataset for predicting DFT PBE band gap from structure 106113 matbench_mp_is_metal Matbench v0.1 test dataset for predicting DFT metallicity from structure 106113 matbench_perovskites Matbench v0.1 test dataset for predicting formation energy from crystal structure 18928 matbench_phonons Matbench v0.1 test dataset for predicting vibration properties from crystal structure 1265 matbench_steels Matbench v0.1 test dataset for predicting steel yield strengths from chemical composition alone 312 mp_all_20181018 A complete copy of the Materials Project database as of 10/18/2018 83989 mp_nostruct_20181018 A complete copy of the Materials Project database as of 10/18/2018 83989 phonon_dielectric_mp Phonon (lattice/atoms vibrations) and dielectric properties of 1296 compounds computed via ABINIT software package in the harmonic approximation based on density functional perturbation theory. 1296 piezoelectric_tensor 941 structures with piezoelectric properties, calculated with DFT-PBE. 941 ricci_boltztrap_mp_tabular Ab-initio electronic transport database for inorganic materials 47737 steel_strength 312 steels with experimental yield strength and ultimate tensile strength, extracted and cleaned (including de-duplicating) from Citrine. 312 wolverton_oxides 4,914 perovskite oxides containing composition data, lattice constants, and formation + vacancy formation energies 4914
Ward, Logan, Alexander Dunn, Alireza Faghaninia, Nils ER Zimmermann, Saurabh Bajaj, Qi Wang, Joseph Montoya et al. "Matminer: An open source toolkit for materials data mining." Computational Materials Science 152 (2018): 60-69.
thermoelectric, formation enthalpies,glass,magnetic and electronic ,
Curator: hujianju@gmail.com