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Python suites for high-throughput calculations of the ab-initio quantum Monte Carlo methods

データセット
著者: NAKANO, Kosuke (author) (この著者で検索)

https://orcid.org/0000-0001-7756-4355

National Institute for Materials Science (NIMS) Center for Basic Research on Materials

NIMS Researchers Directory SAMURAI

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Oto Kohulák (author) (この著者で検索)

International School for Advanced Studies (SISSA)

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Abhishek Raghav (author) (この著者で検索)

International School for Advanced Studies (SISSA)

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Michele Casula (author) (この著者で検索)

Sorbonne Université Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie (IMPMC)

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Sandro Sorella (author) (この著者で検索)

International School for Advanced Studies (SISSA)
キーワード: Ab initio Quantum Monte Carlo, High-throughput calculations, TurboRVB, TurboGenius
刊行年月日
更新時刻: 2023-11-15 15:38:36 +0900

The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project

ジャーナル論文
著者: Qiming Sun (author) (この著者で検索)

https://orcid.org/0000-0003-0528-6186 (unauthenticated)

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Matthew R. Hermes (author) (この著者で検索)

https://orcid.org/0000-0001-7807-2950 (unauthenticated)

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Xiaojie Wu (author) (この著者で検索)

https://orcid.org/0000-0002-4259-2636 (unauthenticated)

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Huanchen Zhai (author) (この著者で検索)

https://orcid.org/0000-0003-0086-0388 (unauthenticated)

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Xing Zhang (author) (この著者で検索)

https://orcid.org/0000-0002-1892-1380 (unauthenticated)

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Abdelrahman M. Ahmed (author) (この著者で検索)

https://orcid.org/0009-0002-2428-6130 (unauthenticated)

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Juan José Aucar (author) (この著者で検索)

https://orcid.org/0000-0002-9065-2242 (unauthenticated)

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Oliver J. Backhouse (author) (この著者で検索)

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Samragni Banerjee (author) (この著者で検索)

https://orcid.org/0000-0002-6160-4241 (unauthenticated)

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Peng Bao (author) (この著者で検索)

https://orcid.org/0000-0003-1581-8844 (unauthenticated)

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Nikolay A. Bogdanov (author) (この著者で検索)

https://orcid.org/0000-0002-5437-4919 (unauthenticated)

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Kyle Bystrom (author) (この著者で検索)

https://orcid.org/0000-0003-1342-4972 (unauthenticated)

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Frédéric Chapoton (author) (この著者で検索)

https://orcid.org/0000-0001-8313-1644 (unauthenticated)

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Ning-Yuan Chen (author) (この著者で検索)

https://orcid.org/0009-0002-6146-7360 (unauthenticated)

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Ivan Yu. Chernyshov (author) (この著者で検索)

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Helen S. Clifford (author) (この著者で検索)

https://orcid.org/0009-0003-0161-0476 (unauthenticated)

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Sander Cohen-Janes (author) (この著者で検索)

https://orcid.org/0000-0003-4716-8874 (unauthenticated)

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Zhi-Hao Cui (author) (この著者で検索)

https://orcid.org/0000-0002-7389-4063 (unauthenticated)

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Yann D. Damour (author) (この著者で検索)

https://orcid.org/0000-0002-8868-9863 (unauthenticated)

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Nike Dattani (author) (この著者で検索)

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Linus Bjarne Dittmer (author) (この著者で検索)

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Sebastian Ehlert (author) (この著者で検索)

https://orcid.org/0000-0001-7809-771X (unauthenticated)

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Janus Juul Eriksen (author) (この著者で検索)

https://orcid.org/0000-0001-8583-3842 (unauthenticated)

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Francesco A. Evangelista (author) (この著者で検索)

https://orcid.org/0000-0002-7917-6652 (unauthenticated)

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Simon A. Ewing (author) (この著者で検索)

https://orcid.org/0000-0003-0311-9616 (unauthenticated)

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Ardavan Farahvash (author) (この著者で検索)

https://orcid.org/0000-0001-5230-2631 (unauthenticated)

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Kevin Focke (author) (この著者で検索)

https://orcid.org/0009-0009-9079-1769 (unauthenticated)

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Yang Gao (author) (この著者で検索)

https://orcid.org/0000-0003-2320-2839 (unauthenticated)

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Kevin E. Gasperich (author) (この著者で検索)

https://orcid.org/0000-0003-2210-5498 (unauthenticated)

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Nathan Gillispie (author) (この著者で検索)

https://orcid.org/0009-0004-6684-086X (unauthenticated)

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Jonas Greiner (author) (この著者で検索)

https://orcid.org/0000-0002-5020-9414 (unauthenticated)

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Matthew R. Hennefarth (author) (この著者で検索)

https://orcid.org/0000-0002-6601-2253 (unauthenticated)

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Jan Hermann (author) (この著者で検索)

https://orcid.org/0000-0002-2779-0749 (unauthenticated)

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Christopher Hillenbrand (author) (この著者で検索)

https://orcid.org/0009-0000-2682-070X (unauthenticated)

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Joonatan Huhtasalo (author) (この著者で検索)

https://orcid.org/0000-0001-7020-6774 (unauthenticated)

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Basil Ibrahim (author) (この著者で検索)

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Bhavnesh Jangid (author) (この著者で検索)

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Alireza Nejati Javaremi (author) (この著者で検索)

https://orcid.org/0009-0003-5099-690X (unauthenticated)

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Andrew J. Jenkins (author) (この著者で検索)

https://orcid.org/0000-0002-1014-5225 (unauthenticated)

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Yu Jin (author) (この著者で検索)

https://orcid.org/0000-0002-6073-9953 (unauthenticated)

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Daniel S. King (author) (この著者で検索)

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Derk Pieter Kooi (author) (この著者で検索)

https://orcid.org/0000-0001-9036-9722 (unauthenticated)

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Jo S. Kurian (author) (この著者で検索)

https://orcid.org/0000-0001-9273-1043 (unauthenticated)

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Henrik R. Larsson (author) (この著者で検索)

https://orcid.org/0000-0002-9417-1518 (unauthenticated)

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Bryan Tak Gwong Lau (author) (この著者で検索)

https://orcid.org/0000-0003-1182-1237 (unauthenticated)

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Seunghoon Lee (author) (この著者で検索)

https://orcid.org/0000-0003-3665-587X (unauthenticated)

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Susi Lehtola (author) (この著者で検索)

https://orcid.org/0000-0001-6296-8103 (unauthenticated)

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Chenghan Li (author) (この著者で検索)

https://orcid.org/0000-0001-6095-9318 (unauthenticated)

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Hao Li (author) (この著者で検索)

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Jiachen Li (author) (この著者で検索)

https://orcid.org/0000-0002-9863-1091 (unauthenticated)

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Rui Li (author) (この著者で検索)

https://orcid.org/0009-0002-9029-6847 (unauthenticated)

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Shuhang Li (author) (この著者で検索)

https://orcid.org/0000-0002-1488-9897 (unauthenticated)

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Aleksandr O. Lykhin (author) (この著者で検索)

https://orcid.org/0000-0002-9366-5866 (unauthenticated)

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Ankit Mahajan (author) (この著者で検索)

https://orcid.org/0000-0002-2138-3798 (unauthenticated)

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Nastasia Mauger (author) (この著者で検索)

https://orcid.org/0000-0001-7944-4090 (unauthenticated)

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Pablo del Mazo-Sevillano (author) (この著者で検索)

https://orcid.org/0000-0001-5411-1724 (unauthenticated)

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Jonathan Moussa (author) (この著者で検索)

https://orcid.org/0000-0003-3701-1830 (unauthenticated)

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Kousuke Nakano (author) (この著者で検索)

https://orcid.org/0000-0001-7756-4355

NIMS Researchers Directory SAMURAI

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Verena A. Neufeld (author) (この著者で検索)

https://orcid.org/0000-0002-4204-746X (unauthenticated)

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Linqing Peng (author) (この著者で検索)

https://orcid.org/0000-0001-5682-2407 (unauthenticated)

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Hung Q. Pham (author) (この著者で検索)

https://orcid.org/0000-0003-3608-1298 (unauthenticated)

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Peter Pinski (author) (この著者で検索)

https://orcid.org/0000-0003-2874-6843 (unauthenticated)

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Pavel Pokhilko (author) (この著者で検索)

https://orcid.org/0000-0001-5754-9836 (unauthenticated)

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Zhichen Pu (author) (この著者で検索)

https://orcid.org/0000-0003-3368-1052 (unauthenticated)

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Yubing Qian (author) (この著者で検索)

https://orcid.org/0000-0001-6980-163X (unauthenticated)

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Stephen Jon Quiton (author) (この著者で検索)

https://orcid.org/0000-0002-7623-2583 (unauthenticated)

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Wanja T. Schulze (author) (この著者で検索)

https://orcid.org/0000-0002-4025-1790 (unauthenticated)

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Thais R. Scott (author) (この著者で検索)

https://orcid.org/0000-0002-5746-5517 (unauthenticated)

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Aniruddha Seal (author) (この著者で検索)

https://orcid.org/0000-0002-5710-5378 (unauthenticated)

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James D. Serna (author) (この著者で検索)

https://orcid.org/0009-0002-7742-2407 (unauthenticated)

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James E. T. Smith (author) (この著者で検索)

https://orcid.org/0000-0002-5130-8633 (unauthenticated)

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Kori E. Smyser (author) (この著者で検索)

https://orcid.org/0000-0002-3697-0717 (unauthenticated)

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Terrence Stahl (author) (この著者で検索)

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Chong Sun (author) (この著者で検索)

https://orcid.org/0000-0002-8299-9094 (unauthenticated)

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Kevin J. Sung (author) (この著者で検索)

https://orcid.org/0000-0001-6459-6374 (unauthenticated)

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Egor Trushin (author) (この著者で検索)

https://orcid.org/0000-0003-1244-2984 (unauthenticated)

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Shiv Upadhyay (author) (この著者で検索)

https://orcid.org/0000-0002-8501-0501 (unauthenticated)

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Ethan A. Vo (author) (この著者で検索)

https://orcid.org/0000-0001-9059-4911 (unauthenticated)

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Thijs Vogels (author) (この著者で検索)

https://orcid.org/0000-0002-5884-4842 (unauthenticated)

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Shirong Wang (author) (この著者で検索)

https://orcid.org/0000-0002-1352-9611 (unauthenticated)

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Tai Wang (author) (この著者で検索)

https://orcid.org/0009-0009-5775-5483 (unauthenticated)

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Xiao Wang (author) (この著者で検索)

https://orcid.org/0000-0003-1402-7522 (unauthenticated)

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Xubo Wang (author) (この著者で検索)

https://orcid.org/0000-0003-3522-7435 (unauthenticated)

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Yuanheng Wang (author) (この著者で検索)

https://orcid.org/0000-0002-6147-0669 (unauthenticated)

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Mark Williamson (author) (この著者で検索)

https://orcid.org/0000-0002-5295-7811 (unauthenticated)

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Junjie Yang (author) (この著者で検索)

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Hong-Zhou Ye (author) (この著者で検索)

https://orcid.org/0000-0002-3714-2753 (unauthenticated)

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Chia-Nan Yeh (author) (この著者で検索)

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Haiyang Yu (author) (この著者で検索)

https://orcid.org/0009-0004-3723-4692 (unauthenticated)

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Jincheng Yu (author) (この著者で検索)

https://orcid.org/0000-0001-8487-5565 (unauthenticated)

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Victor Wen-zhe Yu (author) (この著者で検索)

https://orcid.org/0000-0002-6568-1244 (unauthenticated)

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Chaoqun Zhang (author) (この著者で検索)

https://orcid.org/0000-0002-1348-6797 (unauthenticated)

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Dayou Zhang (author) (この著者で検索)

https://orcid.org/0000-0002-5393-657X (unauthenticated)

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Yichi Zhang (author) (この著者で検索)

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Zijun Zhao (author) (この著者で検索)

https://orcid.org/0000-0003-0399-2968 (unauthenticated)

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Zehao Zhou (author) (この著者で検索)

https://orcid.org/0000-0003-2185-6855 (unauthenticated)

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Andrew J. Zhu (author) (この著者で検索)

https://orcid.org/0000-0002-4305-125X (unauthenticated)

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Tianyu Zhu (author) (この著者で検索)

https://orcid.org/0000-0003-2061-3237 (unauthenticated)

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Timothy C. Berkelbach (author) (この著者で検索)

https://orcid.org/0000-0002-7445-2136 (unauthenticated)

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Laura Gagliardi (author) (この著者で検索)

https://orcid.org/0000-0001-5227-1396 (unauthenticated)

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Sandeep Sharma (author) (この著者で検索)

https://orcid.org/0000-0002-6598-8887 (unauthenticated)

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Alexander Yu. Sokolov (author) (この著者で検索)

https://orcid.org/0000-0003-2637-4134 (unauthenticated)

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Garnet Kin-Lic Chan (author) (この著者で検索)

https://orcid.org/0000-0001-8009-6038 (unauthenticated)
キーワード: qunatum chemistry
刊行年月日: 2026-09-14
更新時刻: 2026-09-11 11:25:23 +0900

HeuslerDB_elecBand_ver1.0

データセット
著者: Terumasa Tadano (author) (この著者で検索)

https://orcid.org/0000-0002-8132-2161

National Institute for Materials Science Spin Theory Group, Research Center for Magnetic and Spintronic Materials

NIMS Researchers Directory SAMURAI
キーワード: Heusler alloys, Density functional theory, Band structure
刊行年月日: 2025-07-16
更新時刻: 2025-10-06 16:30:11 +0900

HeuslerDB_elecDOS_ver1.0

データセット
著者: Terumasa Tadano (author) (この著者で検索)

https://orcid.org/0000-0002-8132-2161

National Institute for Materials Science Spin Theory Group, Research Center for Magnetic and Spintronic Materials

NIMS Researchers Directory SAMURAI
キーワード: Heusler alloys
刊行年月日: 2025-07-16
更新時刻: 2025-10-06 16:30:20 +0900

Computational material screening for electrode materials of BaSi2 solar cells

ジャーナル論文
著者: Tomoaki Yazaki (author) (この著者で検索)

University of Yamanashi a Center for Crystal Science and Technology

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Keisuke Arimoto (author) (この著者で検索)

;

Junji Yamanaka (author) (この著者で検索)

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Kosuke O. Hara (author) (この著者で検索)
キーワード: Solar cells, metallic electrode, high-throughput virtual screening, work function, melting point, density functional theory
刊行年月日: 2026-12-31
更新時刻: 2026-03-07 12:30:04 +0900

$Rapid comprehensive search of crystalline phases from X-ray diffraction in seconds via GPU-accelerated Bayesian variational inference.pdf$

Rapid, comprehensive search of crystalline phases from X-ray diffraction in seconds via GPU-accelerated Bayesian variational inference

ジャーナル論文
著者: Ryo Murakami (author) (この著者で検索)

https://orcid.org/0000-0001-8585-9268

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

;

Kenji Nagata (author) (この著者で検索)

https://orcid.org/0000-0001-9894-4461

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

;

Yoshitaka Matsushita (author) (この著者で検索)

https://orcid.org/0000-0002-4968-8905

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

;

Masahiko Demura (author) (この著者で検索)

https://orcid.org/0000-0002-7308-3041

National Institute for Materials Science

NIMS Researchers Directory SAMURAI
キーワード: X-ray diffraction, GPU computing, sparse modeling, bayesian inference, model selection
刊行年月日: 2025-12-31
更新時刻: 2025-07-26 08:30:18 +0900

Networking autonomous material exploration systems through transfer learning

ジャーナル論文
著者: Naoki Yoshida (author) (この著者で検索)

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Yutaro Iwabuchi (author) (この著者で検索)

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Yasuhiko Igarashi (author) (この著者で検索)

;

Yuma Iwasaki (author) (この著者で検索)

https://orcid.org/0000-0002-7117-277X

National Institute for Materials Science

NIMS Researchers Directory SAMURAI
キーワード: machine learning
刊行年月日: 2025-12-09
更新時刻: 2025-12-13 08:30:26 +0900

Materials Data Platform: a constellation of systems to promote materials data-oriented science

会議発表ポスター
著者: MATSUDA Asahiko (author) (この著者で検索)

https://orcid.org/0000-0001-5989-027X

National Institute for Materials Science Data System Group, Materials Data Platform Center, Research and Services Division of Materials Data and Integrated System

NIMS Researchers Directory SAMURAI

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KADOHIRA Takuya (author) (この著者で検索)

https://orcid.org/0000-0003-0569-1309

National Institute for Materials Science Data System Group, Materials Data Platform Center, Research and Services Division of Materials Data and Integrated System

NIMS Researchers Directory SAMURAI

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YOSHIKAWA Hideki (author) (この著者で検索)

https://orcid.org/0000-0002-7389-8865

National Institute for Materials Science Materials Data Analysis Group, Materials Data Platform Center, Research and Services Division of Materials Data and Integrated System

NIMS Researchers Directory SAMURAI

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ISHII Masashi (author) (この著者で検索)

https://orcid.org/0000-0003-0357-2832

National Institute for Materials Science Materials Database Group, Materials Data Platform Center, Research and Services Division of Materials Data and Integrated System

NIMS Researchers Directory SAMURAI

;

DEMURA Masahiko (author) (この著者で検索)

https://orcid.org/0000-0002-7308-3041

National Institute for Materials Science Materials Integration Group, Materials Data Platform Center, Research and Services Division of Materials Data and Integrated System

NIMS Researchers Directory SAMURAI

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TANIFUJI Mikiko (author) (この著者で検索)

https://orcid.org/0000-0001-5284-6364

National Institute for Materials Science Materials Data Platform Center, Research and Services Division of Materials Data and Integrated System
キーワード: Research data management, Materials data platform, Data-oriented science, Database, Materials digital transform, Metadata, Materials informatics
刊行年月日: 2019-04-02
更新時刻: 2023-01-20 11:11:59 +0900