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CrySPY: a crystal structure prediction tool accelerated by machine learning
Description/Abstract:
We have developed an open-source software called CrySPY, which is a crystal structure prediction tool written in Python 3, ...
Keyword:
evolutionary algorithm
,
Bayesian optimization
,
LAQA
,
crystal structure prediction
, and
first-principles calculations
Resource Type:
Article
Author:
Tomoki Yamashita
,
Shinichi Kanehira
,
Nobuya Sato
,
Hiori Kino
,
Kei Terayama
,
Hikaru Sawahata
,
Takumi Sato
,
Futoshi Utsuno
,
Koji Tsuda
,
Takashi Miyake
, and
Tamio Oguchi
Date Uploaded:
10/02/2023
Date Modified:
02/04/2024
Important Descriptors and Descriptor Groups of Curie Temperatures of Rare-earth Transition-metal Binary Alloys
Description/Abstract:
We analyze Curie temperatures of rare-earth transition metal binary alloys with machine learning method. In order to select important de...
Keyword:
Curie temperature
,
binary rare-earth transition metal
,
descriptor importance
,
exhaustive search
,
hierarchical clustering
, and
subgroup relevance analysis
Resource Type:
Article
Author:
Hieu Chi Dam
,
Viet Cuong Nguyen
,
Tien Lam Pham
,
Anh Tuan Nguyen
,
Kiyoyuki Terakura
,
Takashi Miyake
, and
Hiori Kino
Date Uploaded:
10/02/2023
Date Modified:
20/03/2024
Evidence-based data mining method to reveal similarities between materials based on physical mechanisms
Description/Abstract:
Measuring the similarity between materials is essential for estimating their properties and revealing the associated physical mechanisms....
Keyword:
Curie temperature
,
Dempster–Shafer theory
,
evidence theory
,
magnetization
,
mixture of experts
,
physical mechanism
,
similarity evidence
,
transition rare-earth metal binary allloys
, and
visualization
Resource Type:
Article
Author:
Minh-Quyet Ha
,
Duong-Nguyen Nguyen
,
Viet-Cuong Nguyen
,
Hiori Kino
,
Yasunobu Ando
,
Takashi Miyake
,
Thierry Denœux
,
Van-Nam Huynh
, and
Hieu-Chi Dam
Date Uploaded:
08/02/2023
Date Modified:
07/05/2024
Function Decomposition Tree with Causality-First Perspective and Systematic Description of Problems in Materials Informatics
Description/Abstract:
As interdisciplinary science is flourishing because of materials informatics and additional factors; a systematic way is required for exp...
Keyword:
functional decomposition
,
knowledge sharing
,
materials informatics
, and
ontology
Resource Type:
Report
Author:
Hiori Kino
,
Hieu Chi Dam
,
Takashi Miyake
, and
Riichiro Mizoguchi
Date Uploaded:
08/02/2023
Date Modified:
22/03/2024
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10,034
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MDR phonon calculation database
10,034
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Atsushi Togo
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Science and Technology of Advanced Materials: Methods
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