Index Catalog // MDR

Calculated crystal structures of formamidinium–lead–chloride–dimethyl sulfoxide and related compounds

Description/Abstract:: The dataset provides the calculated crystal structures of Formamidinium–lead–chloride–dimethyl sulfoxide solvate, FAPbCl3–DMSO, and relat...
Keyword:: dimethyl sulfoxide (DMSO), formamidinium, hybrid halide, and lead halide
Material/Specimen:: Formamidinium–lead–chloride–dimethyl sulfoxide
Resource Type:: Dataset
Data origin:: simulations
Author:: Saito, Noriko and Ohashi, Naoki
Journal:: CrystEngComm
Date Uploaded:: 01/02/2023
Date Modified:: 02/02/2023

CPDDB

Description/Abstract:: On Computational Phase Diagram Database, the Gibbs energy functions of the phases are accumulated in a form of TDB (Thermodynamic DataBas...
Keyword:: Phase diagram, CALPHAD, and Computational thermodynamics
Resource Type:: Dataset and Software or Program Code
Data origin:: simulations
Author:: ABE, Taichi, HASHIMOTO, Kiyoshi, GOTO, Yumi, SAWADA, Yukiko, and HIROSE, Kiyomi
Date Uploaded:: 25/10/2021
Date Modified:: 25/10/2021

Digital-CPDDB

Description/Abstract:: This database includes digitized phase diagram files (PDDB files), which is a new way of representing phase diagrams. This makes it possi...
Keyword:: Phase diagram, CALPHAD, and Computational thermodynamics
Resource Type:: Dataset and Software or Program Code
Data origin:: simulations
Author:: ABE, Taichi, HASHIMOTO, Kiyoshi, GOTO, Yumi, SAWADA, Yukiko, and HIROSE, Kiyomi
Date Uploaded:: 25/10/2021
Date Modified:: 25/10/2021

Machine learning prediction of coordination energies for alkali group elements in battery electrolyte solvents

Description/Abstract:: We combined a data science-driven method with quantum chemistry calculations, and applied it to the battery electrolyte problem. We perfo...
Keyword:: electrolyte, battery, and quantum chemistry
Resource Type:: Dataset
Data origin:: simulations
Author:: ISHIKAWA, Atsushi, SODEYAMA, Keitaro, IGARASHI, Yasuhiko, NAKAYAMA, Tomofumi, TATEYAMA, Yoshitaka, and OKADA, Masato
Journal:: Physical Chemistry Chemical Physics
Date Uploaded:: 24/09/2021
Date Modified:: 01/10/2021

Plasticity and microstructure of Zr–Cu–Al bulk metallic glasses

Description/Abstract:: A small variation in the composition of (Zr50Cu50)100−xAlx bulk metallic glasses (BMGs) results in a markedly different mechanical behavi...
Keyword:: Metallic glasses, Shear bands, and Plastic deformation
Material/Specimen:: Zr–Cu–Al alloy
Resource Type:: Dataset
Data origin:: experiments
Author:: KUMAR, Golden, OHKUBO, Tadakatsu, MUKAI, Toshiji, and HONO, Kazuhiro
Journal:: Scripta Materialia
Date Uploaded:: 27/07/2021
Date Modified:: 20/08/2021

Process parameters and magnetic properties (coercivity, remanence, squareness, maximum energy product) of data-driven fabrication of Nd-Fe-B anisotropic magnets by direct hot extrusion.

Description/Abstract:: We implemented an active learning pipeline assisted by machine learning and Bayesian optimization (ALMLBO) for predicting magnetic proper...
Keyword:: Active learning, Machine learning, Bayesian Optimization, Nd-Fe-B magnet, Hot extrusion, Process, Coercivity, Remanence, Squareness, and Maximum energy product
Material/Specimen:: Anisotropic permanent magnets fabricated by hot extrusion using a commercial Nd14Fe76Co3.4B6Ga0.6 (at%) powder (MQU-F™)
Resource Type:: Dataset
Data origin:: experiments
Author:: Lambard, Guillaume, Sasaki, Taisuke, Sodeyama, Keitaro, Ohkubo, Tadakatsu, and Hono, Kazuhiro
Operator:: PRYTULIAK, Anastasiia and TOYOOKA, Yoshiya
Date Uploaded:: 11/05/2021
Date Modified:: 11/10/2021

Liquid electrolyte informatics using an exhaustive search with linear regression

Description/Abstract:: Exploring new liquid electrolyte materials is a fundamental target for developing new high-performance lithium-ion batteries. In contrast...
Keyword:: Gaussian09, Li-ion battery, materials informatics, molecules, organic solvents, and quantum chemistry calculations
Material/Specimen:: organic solvents
Resource Type:: Dataset
Data origin:: simulations
Author:: SODEYAMA, Keitaro, IGARASHI, Yasuhiko, NAKAYAMA, Tomofumi, TATEYAMA, Yoshitaka, and OKADA, Masato
Journal:: Physical Chemistry Chemical Physics
Date Uploaded:: 09/09/2020
Date Modified:: 30/06/2021

Machine extraction of polymer data from tables using XML versions of scientific articles

Description/Abstract:: In this study, we examined machine extraction of polymer data from tables in scientific articles. The extraction system consists of five ...
Keyword:: XML, informatics, machine extraction, polymer data, and table
Resource Type:: Dataset
Data origin:: informatics and data science
Author:: OKA, Hiroyuki, YOSHIZAWA, Atsushi, SHINDO, Hiroyuki, MATSUMOTO, Yuji, and ISHII, Masashi
Date Modified:: 25/02/2021

Calculated crystal structures of formamidinium–lead–chloride–dimethyl sulfoxide and related compounds

CPDDB

Digital-CPDDB

Machine learning prediction of coordination energies for alkali group elements in battery electrolyte solvents

Plasticity and microstructure of Zr–Cu–Al bulk metallic glasses

Process parameters and magnetic properties (coercivity, remanence, squareness, maximum energy product) of data-driven fabrication of Nd-Fe-B anisotropic magnets by direct hot extrusion.

Liquid electrolyte informatics using an exhaustive search with linear regression

Machine extraction of polymer data from tables using XML versions of scientific articles

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