Triple
T7150637
| Position | Surface form | Disambiguated ID | Type / Status |
|---|---|---|---|
| Subject | density functional theory |
E166680
|
entity |
| Predicate | implementedIn |
P2539
|
FINISHED |
| Object |
CP2K
CP2K is an open-source computational chemistry and solid-state physics software package widely used for atomistic simulations of materials, liquids, and molecular systems.
|
E645123
|
NE FINISHED |
How this triple was built (4 steps)
Every LLM step that produced this triple, in pipeline order — named-entity classification, the disambiguation choices (the exact options shown, with the pick highlighted), and the generated description. The batch + timestamp of each is in the Provenance table below.
NER
Named-entity recognition
gpt-5-mini
Instruction
Given a phrase, classify it is english named entity (e.g., persons, organizations, works of art) in Latin script, or not (e.g., literals, dates, URLs, verbose phrases). For disambiguation, the statement where the phrase occurs as object is also given. Please return a JSON object with `phrase` (string, the phrase being analyzed) and `is_ne` (boolean, indicating whether the phrase is a Named Entity).
Input
Phrase: CP2K | Statement: [density functional theory, implementedIn, CP2K]
NED1
Entity disambiguation (via context triple)
gpt-5-mini-2025-08-07
Target entity: CP2K Context triple: [density functional theory, implementedIn, CP2K]
-
A.
MOPAC
MOPAC is the strategic oversight body responsible for holding the Metropolitan Police Service in London to account and setting policing priorities on behalf of the Mayor.
-
B.
Electronic Structures of Molecules
Electronic Structures of Molecules is a foundational scientific work by Robert S. Mulliken that systematically develops molecular orbital theory and its application to understanding the electronic properties and bonding of molecules.
-
C.
Extended Hückel method
The Extended Hückel method is a semi-empirical quantum chemistry approach developed by Roald Hoffmann to approximate molecular electronic structure and bonding using simplified orbital interactions.
-
D.
Hartree–Fock method
The Hartree–Fock method is an approximate quantum mechanical approach for determining the electronic structure of atoms, molecules, and solids by modeling electrons as occupying self-consistent single-particle orbitals.
-
E.
density functional theory
Density functional theory is a quantum mechanical method for calculating the electronic structure and properties of many-body systems, widely used in physics, chemistry, and materials science.
- F. None of above. chosen
- G. Unsure - the case is ambiguous/there is not enough information to decide.
NEDg
Description generation
gpt-5.1
Instruction
Generate a one-sentence description of the target entity. You are given a context triple in the form (subject, predicate, object), where the object is the target entity. # Instructions Use the triple to infer relevant information about the entity. Describe the entity based on what is most defining, well-known. Avoid repeating the information from the triple, unless really essential. # Response Format Return only the sentence: "Description: [one-sentence description of the target entity]"
Input
Entity: CP2K Triple: [density functional theory, implementedIn, CP2K]
Generated description
CP2K is an open-source computational chemistry and solid-state physics software package widely used for atomistic simulations of materials, liquids, and molecular systems.
NED2
Entity disambiguation (via description)
gpt-5-mini-2025-08-07
Target entity: CP2K Target entity description: CP2K is an open-source computational chemistry and solid-state physics software package widely used for atomistic simulations of materials, liquids, and molecular systems.
-
A.
MOPAC
MOPAC is the strategic oversight body responsible for holding the Metropolitan Police Service in London to account and setting policing priorities on behalf of the Mayor.
-
B.
Electronic Structures of Molecules
Electronic Structures of Molecules is a foundational scientific work by Robert S. Mulliken that systematically develops molecular orbital theory and its application to understanding the electronic properties and bonding of molecules.
-
C.
Extended Hückel method
The Extended Hückel method is a semi-empirical quantum chemistry approach developed by Roald Hoffmann to approximate molecular electronic structure and bonding using simplified orbital interactions.
-
D.
Hartree–Fock method
The Hartree–Fock method is an approximate quantum mechanical approach for determining the electronic structure of atoms, molecules, and solids by modeling electrons as occupying self-consistent single-particle orbitals.
-
E.
density functional theory
Density functional theory is a quantum mechanical method for calculating the electronic structure and properties of many-body systems, widely used in physics, chemistry, and materials science.
- F. None of above. chosen
Provenance (5 batches)
The batch behind each pipeline step, in order, with when it ran. Timestamps are batch-level — stages were processed in waves, so the object chain (NER → NED1 → NEDg → NED2) reads in order, but predicate / elicitation batches can sit in a different wave.
| Step | Stage | Batch ID | Status | When |
|---|---|---|---|---|
| creating | Elicitation | batch_69c68886779c8190a8e3fbabffe68253 |
completed | March 27, 2026, 1:39 p.m. |
| NER | Named-entity recognition | batch_69c6e7f28b188190b1732ca711666531 |
completed | March 27, 2026, 8:26 p.m. |
| NED1 | Entity disambiguation (via context triple) | batch_69c7ada940e08190b16e97e363801e75 |
completed | March 28, 2026, 10:30 a.m. |
| NEDg | Description generation | batch_69c7ae5767408190860c1c7bc3a769fa |
completed | March 28, 2026, 10:32 a.m. |
| NED2 | Entity disambiguation (via description) | batch_69c7aeb68c3481909c6dff8ee51349ab |
completed | March 28, 2026, 10:34 a.m. |
Created at: March 27, 2026, 2:46 p.m.