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Simple implementation examples of agent AI on free energy calculation and phase-field simulation.pdf
Simple implementation examples of agent AI on free energy calculation and phase-field simulation
Journal article
Creator
Toshiyuki Koyama (author) (Search by this author)
ORCID ; ORCID SAMURAI ; ORCID SAMURAI
Keyword
generative AI, LLM, LangGraph, Gibbs energy, Phase-field method, Jarzynski equality
Date published
2026-12-31
Updated at
2026-02-08 08:30:08 +0900
Dataset
Ptychographical reconstruction code by Wigner Distribution Deconvolution （WDD）
Software
Creator
Nakazawa Katsuaki (author) (Search by this author)
ICYS, National Institute for Materials Science
ORCID SAMURAI ;
Mitsuishi Kazutaka (author) (Search by this author)
Research Center for Advanced Measurement and Characterization, National Institute for Materials Science
ORCID SAMURAI
Keyword
ptychography, 4DSTEM, electron microscopy, Wigner distribution deconvolution, aberration correction
Date published
2022-11-30
Updated at
2023-02-03 17:43:11 +0900
Dataset
PoLyInfo Ontology Version 1.2
Dataset
Collection
PoLyInfo Knowledge Collection
Creator
Masashi Ishii (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Koichi Sakamoto (author) (Search by this author)
National Institute for Materials Science
Keyword
Polymer chemistry knowledge, PoLyInfo, Ontology, BFO, collection - PoLyInfo Knowledge
Date published
Updated at
2025-05-03 08:30:23 +0900
Dataset
PoLyInfo Ontology Version 1.1
Dataset
Collection
PoLyInfo Knowledge Collection
Creator
Masashi Ishii (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Koichi Sakamoto (author) (Search by this author)
National Institute for Materials Science
Keyword
Polymer chemistry knowledge, PoLyInfo, Ontology, BFO, collection - PoLyInfo Knowledge
Date published
Updated at
2025-05-03 08:30:14 +0900
Dataset
PoLyInfo Ontology Version 1.0
Dataset
Collection
PoLyInfo Knowledge Collection
Creator
Masashi Ishii (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Koichi Sakamoto (author) (Search by this author)
National Institute for Materials Science
Keyword
Polymer chemistry knowledge, PoLyInfo, Ontology, BFO, collection - PoLyInfo Knowledge
Date published
Updated at
2024-03-26 10:19:11 +0900
Dataset
MDR SuperCon Datasheet Ver.240322
Dataset
Collection
MDR SuperCon Datasheet
Creator
Center for Basic Research on Materials (editor) (Search by this author)
National Institute for Materials Science
Keyword
SuperCon, Superconductors, Oxide, Metallic, Organic, Tc
Date published
Updated at
2024-05-14 16:30:16 +0900
Dataset
MDR SuperCon Datasheet Ver.220808
Dataset
Collection
MDR SuperCon Datasheet
Creator
Materials Database Group (editor) (Search by this author)
National Institute for Materials Science
Keyword
SuperCon, Superconductors, Oxide, Metallic, Organic, Tc
Date published
Updated at
2023-12-25 00:30:40 +0900
BaCrO4.thumb.png
XAFS spectrum of Barium chromate
Dataset
Collection
MDR XAFS DB
Creator
Masashi Ishii (editor) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Industrial Application and Partnership Division (author) (Search by this author)
Japan Synchrotron Radiation Research Institute
Keyword
collection - MDR XAFS DB, XAFS, SPring-8, BL14B2, Si(111), BaCrO4, Ba L3-edge, Oxide_ate, Barium chmomate, Barium chromate, Chromate
Date published
2021-07-21
Updated at
2025-05-02 21:59:28 +0900
Dataset
Benchmark Dataset used in the paper "Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique"
Dataset
Creator
Kosuke Nakano (author) (Search by this author)
Center for Basic Research on Materials (CBRM), National Institute for Materials Science (NIMS)
ORCID SAMURAI ;
Stefano Battaglia (author) (Search by this author)
Department of Chemistry, University of Zurich (UZH)
;
Jürg Hutter (author) (Search by this author)
Department of Chemistry, University of Zurich (UZH)
Keyword
Variational Monte Carlo, Atomic forces, rMD17
Date published
Updated at
2026-01-28 08:30:04 +0900
BaCrO4.thumb.png
XAFS spectrum of Barium chromate
Dataset
Collection
MDR XAFS DB
Creator
Masashi Ishii (editor) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Industrial Application and Partnership Division (author) (Search by this author)
Japan Synchrotron Radiation Research Institute
Keyword
collection - MDR XAFS DB, XAFS, SPring-8, BL14B2, Si(111), BaCrO4, Ba L21-edge, Oxide_ate, Barium chmomate, Barium chromate, Chromate
Date published
2021-07-21
Updated at
2025-05-02 22:07:44 +0900