Materials informatics platform with three dimensional structures, workflow and thermoelectric applications

Abstract

Since the proposal of the “Materials Genome Initiative”, several material databases have emerged and advanced many materials fields. In this work, we present the Materials Informatics Platform with Three-Dimensional Structures (MIP-3d). More than 80,000 structural entries, mainly from the inorganic crystal structural database, are included in MIP-3d. Density functional theory calculations are carried out for over 30,000 entries in the database, which contain the relaxed crystal structures, density of states, and band structures. The calculation of the equations of state and sound velocities is performed for over 12,000 entries. Notably, for entries with band gap values larger than 0.3 eV, the band degeneracies for the valence band maxima and the conduction band minima are analysed. The electrical transport properties for approximately 4,400 entries are also calculated and presented in MIP-3d under the constant electron-phonon coupling approximation. The calculations of the band degeneracies and electrical transport properties make MIP-3d a database specifically designed for thermoelectric applications.

New Opportunity: Machine Learning for Polymer Materials Design and Discovery

“…They calculated the median, mean, minimum, and maximum T g values of the 75 samples with multiple reported T g to create 4 datasets for training models. After the models construction with GPR, 4 metrics of 1‐R, [ 2 ] RMSE, average GPR‐uncertainty, and GPR noise‐hyperparameter were applied to evaluate the performance of the models (Figure 6d). The metrics revealed that the model constructed with median value dataset performed best with lower errors.…”

“…[ 104 ] Copyright 2021, American Chemistry Society. d) Comparison of the four models from four different datasets using metrics 1‐R, [ 2 ] RMSE, average GPR uncertainty and GPR noise‐parameters. Reproduced with permission.…”

“…The concept of materials genome initiative (MGI) was first proposed to encourage the global scientists to accelerate the discovery of new materials with three major approaches of computational tools, experimental tools, and digital data. [1][2][3] Consequently, substantial attentions from researchers across various professional disciplines such as materials, chemistry, physics, DOI: 10.1002/adts.202100565 and even computer science have been focused on the development of new materials design and discovery with datadriven methods. The traditional trial-anderror method to explore new materials requires continuous synthesis and characterization until the properties meet the target, which is still rather time-consuming and labor expensive even with the guidance of existing theories and experiences.…”

Application of Materials Genome Methods in Thermoelectrics

“…However, their accuracy has always been questioned. In 2018, Xi et al (2018) screened chalcogenides with a diamond-like structure, space group 225, from the MatHub-3d database (Yao et al, 2021) through HTP calculations (Figure 5A). This work reported a new strategy for computing the electronic relaxation time τ, which was efficient enough for HTP calculation and more accurate than the more advanced electron-phonon coupling method.…”

“…cnic.cn) is a Chinese HTP platform, which is a computational materials platform where users can perform online job setup, job submission, and monitoring via a web browser (Yang et al, 2018). The Materials Hub with three-dimensional structures (MatHub-3d, www.mathub3d.net, formerly MIP-3d) is a HTP platform developed by the MGI of Shanghai University, and focuses on energy, electronic structures, and electrical transport properties (Yao et al, 2021).…”