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string
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Al16Ru16
AlRu
AB
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[ "Al", "Ru" ]
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MD_1024398629573454165794357
2024-08-16T15:08:29
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PO_2186060096561011722822945
null
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[ "hme21_test_2353" ]
[ "DS_cpgyq72fs7uk_0" ]
2023-12-02T02:58:25
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CO_7183555831473452533121133
HME21_test
[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41467-022-30687-9', 'source-data': 'https://doi.org/10.6084/m9.figshare.19658538.v2', 'other': None}
10.60732/bddeac8f
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DS_cpgyq72fs7uk_0
HME21_test__Takamoto-Shinagawa-Motoki-Nakago-Li-Kurata-Watanabe-Yayama-Iriguchi-Asano-Onodera-Ishii-Kudo-Ono-Sawada-Ishitani-Ong-Yamaguchi-Kataoka-Hayashi-Charoenphakdee-Ibuka__DS_cpgyq72fs7uk_0
AgBa3CaCo2CrCu3FIn4Ir2KMgMnMoPbPd2RhRu2Si2SnTi
AgBa3CaCo2CrCu3FIn4Ir2KMgMnMoPbPd2RhRu2Si2SnTi
A4B3C3D2E2F2G2H2IJKLMNOPQRST
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[ "Ag", "Ba", "Ca", "Co", "Cr", "Cu", "F", "In", "Ir", "K", "Mg", "Mn", "Mo", "Pb", "Pd", "Rh", "Ru", "Si", "Sn", "Ti" ]
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MD_1024398629573454165794357
2024-08-16T15:00:25
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PO_2639030623429947128353385
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[ "hme21_test_484" ]
[ "DS_cpgyq72fs7uk_0" ]
2023-12-02T02:58:25
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CO_8667864657071924267707186
HME21_test
[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41467-022-30687-9', 'source-data': 'https://doi.org/10.6084/m9.figshare.19658538.v2', 'other': None}
10.60732/bddeac8f
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DS_cpgyq72fs7uk_0
HME21_test__Takamoto-Shinagawa-Motoki-Nakago-Li-Kurata-Watanabe-Yayama-Iriguchi-Asano-Onodera-Ishii-Kudo-Ono-Sawada-Ishitani-Ong-Yamaguchi-Kataoka-Hayashi-Charoenphakdee-Ibuka__DS_cpgyq72fs7uk_0
KNOPd2STiZn
KNOPd2STiZn
A2BCDEFG
[ 8, 46, 46, 30, 7, 22, 16, 19 ]
[ "K", "N", "O", "Pd", "S", "Ti", "Zn" ]
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MD_1024398629573454165794357
2024-08-16T14:25:23
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PO_1318464201011822275625102
null
null
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[ "hme21_test_1204" ]
[ "DS_cpgyq72fs7uk_0" ]
2023-12-02T02:58:25
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HME21_test
[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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2023-12-02T02:58:25
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[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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[ "Au", "Cl", "F", "Fe", "In", "Ir", "K", "Mg", "Mn", "Mo", "Na", "Ni", "Pt", "Rh", "Sc", "Si", "Sn", "Ti", "V" ]
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2024-08-16T15:02:12
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2023-12-02T02:58:25
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HME21_test
[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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HME21_test__Takamoto-Shinagawa-Motoki-Nakago-Li-Kurata-Watanabe-Yayama-Iriguchi-Asano-Onodera-Ishii-Kudo-Ono-Sawada-Ishitani-Ong-Yamaguchi-Kataoka-Hayashi-Charoenphakdee-Ibuka__DS_cpgyq72fs7uk_0
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The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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HME21_test__Takamoto-Shinagawa-Motoki-Nakago-Li-Kurata-Watanabe-Yayama-Iriguchi-Asano-Onodera-Ishii-Kudo-Ono-Sawada-Ishitani-Ong-Yamaguchi-Kataoka-Hayashi-Charoenphakdee-Ibuka__DS_cpgyq72fs7uk_0
Ag8Cl8Mo8N8
AgClMoN
ABCD
[ 42, 42, 42, 42, 42, 42, 42, 42, 17, 17, 17, 17, 17, 17, 17, 17, 47, 47, 47, 47, 47, 47, 47, 47, 7, 7, 7, 7, 7, 7, 7, 7 ]
[ "Ag", "Cl", "Mo", "N" ]
[ 0.25, 0.25, 0.25, 0.25 ]
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MD_1024398629573454165794357
2024-08-16T14:33:18
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[ "hme21_test_1198" ]
[ "DS_cpgyq72fs7uk_0" ]
2023-12-02T02:58:25
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CO_9340741494017945705714353
HME21_test
[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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CC-BY-4.0
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10.60732/bddeac8f
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DS_cpgyq72fs7uk_0
HME21_test__Takamoto-Shinagawa-Motoki-Nakago-Li-Kurata-Watanabe-Yayama-Iriguchi-Asano-Onodera-Ishii-Kudo-Ono-Sawada-Ishitani-Ong-Yamaguchi-Kataoka-Hayashi-Charoenphakdee-Ibuka__DS_cpgyq72fs7uk_0
Li16Zn16
LiZn
AB
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
[ "Li", "Zn" ]
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2
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MD_1024398629573454165794357
2024-08-16T14:48:33
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PO_1133002788153033700058966
null
null
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[ "hme21_test_2453" ]
[ "DS_cpgyq72fs7uk_0" ]
2023-12-02T02:58:25
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CO_8331418339718246306531942
HME21_test
[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41467-022-30687-9', 'source-data': 'https://doi.org/10.6084/m9.figshare.19658538.v2', 'other': None}
10.60732/bddeac8f
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DS_cpgyq72fs7uk_0
HME21_test__Takamoto-Shinagawa-Motoki-Nakago-Li-Kurata-Watanabe-Yayama-Iriguchi-Asano-Onodera-Ishii-Kudo-Ono-Sawada-Ishitani-Ong-Yamaguchi-Kataoka-Hayashi-Charoenphakdee-Ibuka__DS_cpgyq72fs7uk_0
Ba4Sn28
BaSn7
A7B
[ 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 56, 56, 56, 56 ]
[ "Ba", "Sn" ]
[ 0.125, 0.875 ]
2
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[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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2024-08-16T14:32:16
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[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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HME21_test
[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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C2H2Ba2Cl2Co4Fe2K2Mn2Mo4Ni2P2Ru2V4
BaCClCo2FeHKMnMo2NiPRuV2
A2B2C2DEFGHIJKLM
[ 25, 25, 42, 42, 42, 42, 19, 19, 44, 44, 1, 1, 17, 17, 15, 15, 28, 28, 27, 27, 27, 27, 23, 23, 23, 23, 26, 26, 6, 6, 56, 56 ]
[ "Ba", "C", "Cl", "Co", "Fe", "H", "K", "Mn", "Mo", "Ni", "P", "Ru", "V" ]
[ 0.0625, 0.0625, 0.0625, 0.125, 0.0625, 0.0625, 0.0625, 0.0625, 0.125, 0.0625, 0.0625, 0.0625, 0.125 ]
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MD_1024398629573454165794357
2024-08-16T15:20:20
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[ "hme21_test_478" ]
[ "DS_cpgyq72fs7uk_0" ]
2023-12-02T02:58:25
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CO_1068272720648822606121004
HME21_test
[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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2023-12-01T21:58:32
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41467-022-30687-9', 'source-data': 'https://doi.org/10.6084/m9.figshare.19658538.v2', 'other': None}
10.60732/bddeac8f
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DS_cpgyq72fs7uk_0
HME21_test__Takamoto-Shinagawa-Motoki-Nakago-Li-Kurata-Watanabe-Yayama-Iriguchi-Asano-Onodera-Ishii-Kudo-Ono-Sawada-Ishitani-Ong-Yamaguchi-Kataoka-Hayashi-Charoenphakdee-Ibuka__DS_cpgyq72fs7uk_0
Au8Cu8Ni8Ru8
AuCuNiRu
ABCD
[ 29, 29, 29, 29, 29, 29, 29, 29, 44, 44, 44, 44, 44, 44, 44, 44, 79, 79, 79, 79, 79, 79, 79, 79, 28, 28, 28, 28, 28, 28, 28, 28 ]
[ "Au", "Cu", "Ni", "Ru" ]
[ 0.25, 0.25, 0.25, 0.25 ]
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MD_1024398629573454165794357
2024-08-16T15:20:34
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[ "hme21_test_1551" ]
[ "DS_cpgyq72fs7uk_0" ]
2023-12-02T02:58:25
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CO_1155251450055604978990697
HME21_test
[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41467-022-30687-9', 'source-data': 'https://doi.org/10.6084/m9.figshare.19658538.v2', 'other': None}
10.60732/bddeac8f
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DS_cpgyq72fs7uk_0
HME21_test__Takamoto-Shinagawa-Motoki-Nakago-Li-Kurata-Watanabe-Yayama-Iriguchi-Asano-Onodera-Ishii-Kudo-Ono-Sawada-Ishitani-Ong-Yamaguchi-Kataoka-Hayashi-Charoenphakdee-Ibuka__DS_cpgyq72fs7uk_0
Au8Ba8Mo8Ru8
AuBaMoRu
ABCD
[ 44, 44, 44, 44, 44, 44, 44, 44, 42, 42, 42, 42, 42, 42, 42, 42, 79, 79, 79, 79, 79, 79, 79, 79, 56, 56, 56, 56, 56, 56, 56, 56 ]
[ "Au", "Ba", "Mo", "Ru" ]
[ 0.25, 0.25, 0.25, 0.25 ]
4
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MD_1024398629573454165794357
2024-08-16T14:44:53
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2023-12-02T02:58:25
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HME21_test
[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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[ "Al", "Ba", "Ca", "Cl", "Co", "Cu", "F", "Li", "Mg", "Mn", "Mo", "Ni", "O", "Pb", "Pd", "Rh", "Ru", "Si", "Sn", "V" ]
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2024-08-16T15:11:19
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2023-12-02T02:58:25
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HME21_test
[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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HME21_test__Takamoto-Shinagawa-Motoki-Nakago-Li-Kurata-Watanabe-Yayama-Iriguchi-Asano-Onodera-Ishii-Kudo-Ono-Sawada-Ishitani-Ong-Yamaguchi-Kataoka-Hayashi-Charoenphakdee-Ibuka__DS_cpgyq72fs7uk_0
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MD_1024398629573454165794357
2024-08-16T15:01:22
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[ "hme21_test_1702" ]
[ "DS_cpgyq72fs7uk_0" ]
2023-12-02T02:58:25
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HME21_test
[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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CAuCaCuFeOPbTi
AuCCaCuFeOPbTi
ABCDEFGH
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[ "Au", "C", "Ca", "Cu", "Fe", "O", "Pb", "Ti" ]
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MD_1024398629573454165794357
2024-08-16T14:32:20
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[ "hme21_test_2160" ]
[ "DS_cpgyq72fs7uk_0" ]
2023-12-02T02:58:25
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[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41467-022-30687-9', 'source-data': 'https://doi.org/10.6084/m9.figshare.19658538.v2', 'other': None}
10.60732/bddeac8f
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DS_cpgyq72fs7uk_0
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Cr2CuFeKLiSSc
Cr2CuFeKLiSSc
A2BCDEFG
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[ "Cr", "Cu", "Fe", "K", "Li", "S", "Sc" ]
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2024-08-16T15:08:22
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[ "hme21_test_1523" ]
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2023-12-02T02:58:25
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HME21_test
[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41467-022-30687-9', 'source-data': 'https://doi.org/10.6084/m9.figshare.19658538.v2', 'other': None}
10.60732/bddeac8f
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HME21_test__Takamoto-Shinagawa-Motoki-Nakago-Li-Kurata-Watanabe-Yayama-Iriguchi-Asano-Onodera-Ishii-Kudo-Ono-Sawada-Ishitani-Ong-Yamaguchi-Kataoka-Hayashi-Charoenphakdee-Ibuka__DS_cpgyq72fs7uk_0
Al4Co28
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[ "Al", "Co" ]
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MD_1024398629573454165794357
2024-08-16T15:16:51
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[ "hme21_test_597" ]
[ "DS_cpgyq72fs7uk_0" ]
2023-12-02T02:58:25
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HME21_test
[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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2024-08-16T14:56:00
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2023-12-02T02:58:25
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[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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Rh28Sc4
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2024-08-16T15:40:02
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2023-12-02T02:58:25
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HME21_test
[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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HME21_test__Takamoto-Shinagawa-Motoki-Nakago-Li-Kurata-Watanabe-Yayama-Iriguchi-Asano-Onodera-Ishii-Kudo-Ono-Sawada-Ishitani-Ong-Yamaguchi-Kataoka-Hayashi-Charoenphakdee-Ibuka__DS_cpgyq72fs7uk_0
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2023-12-02T02:58:25
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[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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2024-08-16T14:59:44
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2023-12-02T02:58:25
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[ "So Takamoto", "Chikashi Shinagawa", "Daisuke Motoki", "Kosuke Nakago", "Wenwen Li", "Iori Kurata", "Taku Watanabe", "Yoshihiro Yayama", "Hiroki Iriguchi", "Yusuke Asano", "Tasuku Onodera", "Takafumi Ishii", "Takao Kudo", "Hideki Ono", "Ryohto Sawada", "Ryuichiro Ishitani", "Marc Ong", "Taiki Yamaguchi", "Toshiki Kataoka", "Akihide Hayashi", "Nontawat Charoenphakdee", "Takeshi Ibuka" ]
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
[ "Ba", "Ca", "Co", "Cr", "In", "Ir", "Mo", "Na", "Ni", "Pb", "Rh", "Sc", "Ti", "V", "Ag", "Cu", "F", "Mg", "Mn", "N", "Pt", "Ru", "S", "Sn", "C", "O", "Al", "Au", "H", "K", "Pd", "Si", "Zn", "Fe", "P", "Cl", "Li" ]
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End of preview. Expand in Data Studio

Dataset

HME21 test

Description

The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.

Additional details stored in dataset columns prepended with "dataset_".

Dataset authors

So Takamoto, Chikashi Shinagawa, Daisuke Motoki, Kosuke Nakago, Wenwen Li, Iori Kurata, Taku Watanabe, Yoshihiro Yayama, Hiroki Iriguchi, Yusuke Asano, Tasuku Onodera, Takafumi Ishii, Takao Kudo, Hideki Ono, Ryohto Sawada, Ryuichiro Ishitani, Marc Ong, Taiki Yamaguchi, Toshiki Kataoka, Akihide Hayashi, Nontawat Charoenphakdee, Takeshi Ibuka

Publication

https://doi.org/10.1038/s41467-022-30687-9

Original data link

https://doi.org/10.6084/m9.figshare.19658538.v2

License

CC-BY-4.0

Number of unique molecular configurations

2495

Number of atoms

69572

Elements included

Ba, Ca, Co, Cr, In, Ir, Mo, Na, Ni, Pb, Rh, Sc, Ti, V, Ag, Cu, F, Mg, Mn, N, Pt, Ru, S, Sn, C, O, Al, Au, H, K, Pd, Si, Zn, Fe, P, Cl, Li

Properties included

energy, atomic forces, cauchy stress

Cite this dataset

Takamoto, S., Shinagawa, C., Motoki, D., Nakago, K., Li, W., Kurata, I., Watanabe, T., Yayama, Y., Iriguchi, H., Asano, Y., Onodera, T., Ishii, T., Kudo, T., Ono, H., Sawada, R., Ishitani, R., Ong, M., Yamaguchi, T., Kataoka, T., Hayashi, A., Charoenphakdee, N., and Ibuka, T. HME21 test. ColabFit, 2023. https://doi.org/10.60732/bddeac8f

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