Matbench Family

3 datasets | 257K total configurations

Overview

Total Downloads

323

Total Configurations

257K

Unique Elements

84

Property Types

2

Methods Used

3

Software Packages

2

Elements Included

84 Elements
Ac Ag Al As Au B Ba Be Bi Br C Ca Cd Ce Cl Co Cr Cs Cu Dy Er Eu F Fe Ga Gd Ge H Hf Hg Ho I In Ir K La Li Lu Mg Mn Mo N Na Nb Nd Ni Np O Os P Pa Pb Pd Pm Pr Pt Pu Rb Re Rh Ru S Sb Sc Se Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm U V W Y Yb Zn Zr

Calculated Properties

2 Property Types
Formation Energy (2 datasets) Electronic Band Gap (1 datasets)

Methods

3 Methods
DFT-PBE DFT-rPBE DFT-undefined

Software

2 Software
GPAW VASP

Related Families

1 Related Families
📁 Alexandria

Member Datasets

3 Datasets
Dataset Name Downloads Configurations Elements Properties Links
Matbench_mp_e_form
Matbench v0.1 test dataset for predicting DFT formation energy from structure. Adapted from Materials Project database. ...
 145 132,741 84 1 View DOI
Matbench_mp_gap
The Matbench_mp_gap dataset is a Matbench v0.1 test dataset for predicting DFT PBE band gap from structure, adapted from...
 117 106,105 84 1 View DOI
Matbench_perovskites
The Matbench_perovskites dataset is a Matbench v0.1 test dataset for predicting formation energy from crystal structure....
 61 18,926 56 1 View DOI