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colabfit
/
QM-22_n-tetradecane_test

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Tags:
molecular dynamics
mlip
interatomic potential
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chemical_formula_hill
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chemical_formula_reduced
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chemical_formula_anonymous
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C26H54
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MD_1148543598533953437618756
2025-07-02T15:06:18
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[ "QM-22_n-tetradecane_test__file_c26__3276" ]
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2025-07-02T15:06:09
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CO_1001326211039982209668634
QM-22_n-tetradecane_test
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 between given structure and the zig-zag minimum. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
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{'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
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{"basis-set": "cc-pVDZ", "energy-difference": 101825.71, "property_keys": {"atomic-forces": "no key in file"}, "hash": "12489139912712259682311793166025582060850801866657457590866931759703255404475706612168964834974471619275784582766089299486960600653747714234110943482398475", "id": "MD_1248913991271225968231179"}
MD_1248913991271225968231179
2025-07-02T15:06:14
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[ "QM-22_n-tetradecane_test__file_c25__3801" ]
[ "DS_vv60rbjjwpm6_0" ]
2025-07-02T15:06:05
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CO_1003230755565357128650901
QM-22_n-tetradecane_test
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 between given structure and the zig-zag minimum. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
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2025-07-02T11:11:45
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Apache-2.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
null
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DS_vv60rbjjwpm6_0
QM-22_n-tetradecane_test__Qu-Houston-Allison-Schneider-Bowman__DS_vv60rbjjwpm6_0
C25H52
C25H52
A52B25
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{"basis-set": "cc-pVDZ", "energy-difference": 49397.0, "property_keys": {"atomic-forces": "no key in file"}, "hash": "1732273535548826667001781498646444586341973392823991488822363292988669886655790685105264095592865373273928796497489559990653376325938728661638111659424088", "id": "MD_1732273535548826667001781"}
MD_1732273535548826667001781
2025-07-02T15:06:14
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[ "QM-22_n-tetradecane_test__file_c25__3489" ]
[ "DS_vv60rbjjwpm6_0" ]
2025-07-02T15:06:05
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CO_1005734448510245082574699
QM-22_n-tetradecane_test
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 between given structure and the zig-zag minimum. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
[ "C", "H" ]
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null
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2025-07-02T11:11:45
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MD_2241399999949882448344398
2025-07-02T15:06:17
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[ "QM-22_n-tetradecane_test__file_c26__2591" ]
[ "DS_vv60rbjjwpm6_0" ]
2025-07-02T15:06:09
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CO_1007114683207082817428195
QM-22_n-tetradecane_test
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 between given structure and the zig-zag minimum. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
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QM-22_n-tetradecane_test__Qu-Houston-Allison-Schneider-Bowman__DS_vv60rbjjwpm6_0
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{"basis-set": "cc-pVDZ", "energy-difference": 17396.25, "property_keys": {"atomic-forces": "no key in file"}, "hash": "4175847946796215561133927035329302908166361834908986993482939685921096403682134768606077573428496118393004463377129320249745343777743971287489715513639460", "id": "MD_4175847946796215561133927"}
MD_4175847946796215561133927
2025-07-02T15:06:13
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PO_5097603866051622906122701
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[ "QM-22_n-tetradecane_test__file_c25__3054" ]
[ "DS_vv60rbjjwpm6_0" ]
2025-07-02T15:06:05
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CO_1012876316536979721636341
QM-22_n-tetradecane_test
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 between given structure and the zig-zag minimum. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
[ "C", "H" ]
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2025-07-02T11:11:45
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[ 0.32221575077259, 0.67778424922741 ]
Apache-2.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
null
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DS_vv60rbjjwpm6_0
QM-22_n-tetradecane_test__Qu-Houston-Allison-Schneider-Bowman__DS_vv60rbjjwpm6_0
C25H52
C25H52
A52B25
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[ "C", "H" ]
[ 0.3246753246753247, 0.6753246753246753 ]
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DFT-B3LYP
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{"basis-set": "cc-pVDZ", "energy-difference": 15303.47, "property_keys": {"atomic-forces": "no key in file"}, "hash": "9757564738352175706882321953215045215085109400380149677495229361544915993415740247338669462812103393848851426279372717923499387923446764883496644305772377", "id": "MD_9757564738352175706882321"}
MD_9757564738352175706882321
2025-07-02T15:06:13
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[ "QM-22_n-tetradecane_test__file_c25__2954" ]
[ "DS_vv60rbjjwpm6_0" ]
2025-07-02T15:06:05
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CO_1013424911179869459857974
QM-22_n-tetradecane_test
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 between given structure and the zig-zag minimum. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
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2025-07-02T11:11:45
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DS_vv60rbjjwpm6_0
QM-22_n-tetradecane_test__Qu-Houston-Allison-Schneider-Bowman__DS_vv60rbjjwpm6_0
C26H54
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{"basis-set": "cc-pVDZ", "energy-difference": 4423.03, "property_keys": {"atomic-forces": "no key in file"}, "hash": "11395447019363813577228956296344964385917825963660839743129663271517207241428169394748945567202842541458667932076083275332913858723466200519920361371535946", "id": "MD_1139544701936381357722895"}
MD_1139544701936381357722895
2025-07-02T15:06:15
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[ "QM-22_n-tetradecane_test__file_c26__727" ]
[ "DS_vv60rbjjwpm6_0" ]
2025-07-02T15:06:06
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CO_1013663112505980734896199
QM-22_n-tetradecane_test
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 between given structure and the zig-zag minimum. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
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2025-07-02T11:11:45
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{'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
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DS_vv60rbjjwpm6_0
QM-22_n-tetradecane_test__Qu-Houston-Allison-Schneider-Bowman__DS_vv60rbjjwpm6_0
C26H54
C13H27
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{"basis-set": "cc-pVDZ", "energy-difference": 4501.26, "property_keys": {"atomic-forces": "no key in file"}, "hash": "1073475622780958715605470344162797664888701836467177298126175408668704799101279907517142508160806645515742427233690299871167736063366936079383255634432064", "id": "MD_1073475622780958715605470"}
MD_1073475622780958715605470
2025-07-02T15:06:15
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PO_1234363754833153170567981
null
null
null
[ "QM-22_n-tetradecane_test__file_c26__783" ]
[ "DS_vv60rbjjwpm6_0" ]
2025-07-02T15:06:06
10164416700315046661794442443491758193563347893075209007909885720062639173005229731424087610025666844881151745344569713101049719813225927745720833706850217
CO_1016441670031504666179444
QM-22_n-tetradecane_test
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 between given structure and the zig-zag minimum. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
[ "C", "H" ]
2
89,648
89,648
5,375,749
0
89,648
0
0
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null
null
0
2025-07-02T11:11:45
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2025
[ 0.32221575077259, 0.67778424922741 ]
Apache-2.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
null
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DS_vv60rbjjwpm6_0
QM-22_n-tetradecane_test__Qu-Houston-Allison-Schneider-Bowman__DS_vv60rbjjwpm6_0
C26H54
C13H27
A27B13
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[ "C", "H" ]
[ 0.325, 0.675 ]
2
80
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Gaussian 16
DFT-B3LYP
null
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MD_5039530809841118549536788
2025-07-02T15:06:18
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[ "QM-22_n-tetradecane_test__file_c26__3128" ]
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2025-07-02T15:06:09
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CO_1017753225564689557576214
QM-22_n-tetradecane_test
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 between given structure and the zig-zag minimum. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
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2025-07-02T15:06:17
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[ "QM-22_n-tetradecane_test__file_c26__2420" ]
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2025-07-02T15:06:08
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CO_1018083218008193277764347
QM-22_n-tetradecane_test
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 between given structure and the zig-zag minimum. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
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{'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
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QM-22_n-tetradecane_test__Qu-Houston-Allison-Schneider-Bowman__DS_vv60rbjjwpm6_0
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{"basis-set": "cc-pVDZ", "energy-difference": 5829.25, "property_keys": {"atomic-forces": "no key in file"}, "hash": "6680862742795316758789575501274062988655623147715161944051231126525678737345456564906781729101009689925156448391885216929828226636354153791936677746479055", "id": "MD_6680862742795316758789575"}
MD_6680862742795316758789575
2025-07-02T15:06:16
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PO_1103676263112081492114978
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[ "QM-22_n-tetradecane_test__file_c26__1485" ]
[ "DS_vv60rbjjwpm6_0" ]
2025-07-02T15:06:07
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CO_1024741224471966594540919
QM-22_n-tetradecane_test
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 between given structure and the zig-zag minimum. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
[ "C", "H" ]
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2025-07-02T11:11:45
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{'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
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DS_vv60rbjjwpm6_0
QM-22_n-tetradecane_test__Qu-Houston-Allison-Schneider-Bowman__DS_vv60rbjjwpm6_0
C25H52
C25H52
A52B25
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{"basis-set": "cc-pVDZ", "energy-difference": 11701.41, "property_keys": {"atomic-forces": "no key in file"}, "hash": "6175783698099550655269801722466840179934281671250635913797209280034412744189915999790418923243903451167891422493008368990890722014654474294255302071903661", "id": "MD_6175783698099550655269801"}
MD_6175783698099550655269801
2025-07-02T15:06:13
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[ "QM-22_n-tetradecane_test__file_c25__2691" ]
[ "DS_vv60rbjjwpm6_0" ]
2025-07-02T15:06:05
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CO_1024809520848503362023587
QM-22_n-tetradecane_test
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 between given structure and the zig-zag minimum. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
[ "C", "H" ]
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2025-07-02T11:11:45
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{'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
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DS_vv60rbjjwpm6_0
QM-22_n-tetradecane_test__Qu-Houston-Allison-Schneider-Bowman__DS_vv60rbjjwpm6_0
C26H54
C13H27
A27B13
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QM-22_n-tetradecane_test
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 between given structure and the zig-zag minimum. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
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2025-07-02T15:06:14
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[ "QM-22_n-tetradecane_test__file_c26__400" ]
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2025-07-02T15:06:06
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CO_1025958067625583355892492
QM-22_n-tetradecane_test
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 between given structure and the zig-zag minimum. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
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{'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
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{"basis-set": "cc-pVDZ", "energy-difference": 158170.65, "property_keys": {"atomic-forces": "no key in file"}, "hash": "8957081746614030184949881189090637357479723836732885762114561508151564761222449363374781045790394641706336222883435182752403047482719732890172767737778755", "id": "MD_8957081746614030184949881"}
MD_8957081746614030184949881
2025-07-02T15:06:14
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[ "QM-22_n-tetradecane_test__file_c25__4081" ]
[ "DS_vv60rbjjwpm6_0" ]
2025-07-02T15:06:06
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CO_1026222000648794801869513
QM-22_n-tetradecane_test
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 between given structure and the zig-zag minimum. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
[ "C", "H" ]
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2025-07-02T11:11:45
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{'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
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DS_vv60rbjjwpm6_0
QM-22_n-tetradecane_test__Qu-Houston-Allison-Schneider-Bowman__DS_vv60rbjjwpm6_0
C26H54
C13H27
A27B13
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null
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1.035748
0.288275
{"basis-set": "cc-pVDZ", "energy-difference": 13396.58, "property_keys": {"atomic-forces": "no key in file"}, "hash": "10222895001308022163389769977841536169497398183271307419956987561619688592585932100391067397372686914561012942306365742533250871671408858936797525339301246", "id": "MD_1022289500130802216338976"}
MD_1022289500130802216338976
2025-07-02T15:06:17
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PO_3795003216318686960040364
null
null
null
[ "QM-22_n-tetradecane_test__file_c26__2889" ]
[ "DS_vv60rbjjwpm6_0" ]
2025-07-02T15:06:09
10282562720059433407423778356850627155609907938593565257612553509478584577413404995327130078320417575240024978257993218653683572453386249368171323552201716
CO_1028256272005943340742377
QM-22_n-tetradecane_test
[ "Chen Qu", "Paul L. Houston", "Thomas Allison", "Barry I. Schneider", "Joel M. Bowman" ]
The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 between given structure and the zig-zag minimum. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
[ "C", "H" ]
2
89,648
89,648
5,375,749
0
89,648
0
0
0
0
null
null
0
2025-07-02T11:11:45
[ [ 0, 0, 0 ] ]
[ 0 ]
2025
[ 0.32221575077259, 0.67778424922741 ]
Apache-2.0
{'source-publication': 'https://doi.org/10.1021/acs.jctc.4c00932', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
null
8682281180503131210621603776240606676255314163674107960424840950834324525406034160822209782138018043103872745236281198725740315104019201272972704704773649
DS_vv60rbjjwpm6_0
QM-22_n-tetradecane_test__Qu-Houston-Allison-Schneider-Bowman__DS_vv60rbjjwpm6_0
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Cite this dataset

Qu, C., Houston, P. L., Allison, T., Schneider, B. I., and Bowman, J. M. QM-22 n-tetradecane test. ColabFit, 2025. https://doi.org/None

View on the ColabFit Exchange

https://materials.colabfit.org/id/DS_vv60rbjjwpm6_0

Dataset Name

QM-22 n-tetradecane test

Description

The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 between given structure and the zig-zag minimum. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.

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

Dataset authors

Chen Qu, Paul L. Houston, Thomas Allison, Barry I. Schneider, Joel M. Bowman

Publication

https://doi.org/10.1021/acs.jctc.4c00932

Original data link

https://github.com/jmbowma/QM-22

License

Apache-2.0

Number of unique molecular configurations

89648

Number of atoms

5375749

Elements included

C, H

Properties included

atomic forces

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Size of downloaded dataset files:
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Size of the auto-converted Parquet files:
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Number of rows:
89,648