standOff, and the article is at its publisher via the link below. When we have changed our mind. Some entries in the table begin with a word in capitals and the reason for it. EVIDENCE CORRECTED — the finding still stands, but we had quoted the wrong sentence from the paper, and the quotation has been replaced with the right one. RETRACTED — the entry itself was wrong; it stays on the page, marked, with the reason, rather than being deleted. WITHDRAWN AND REPLACED — the entry was wrong, and a corrected version of it appears in the entries below. Each mark carries its own reason, in brackets, because the reasons differ from one entry to the next. An entry we have WITHDRAWN is removed from this page and kept in the record, with its reason. A line reading Audit and a date is a later re-reading of the entry against its whole sentence: DOUBTFUL means it was kept, and the reason says what is loose about it. Quotation marks inside the tagger's sentence. Where a tag is the tagger's own sentence, a phrase in quotation marks inside it is borrowed from the paper — the tagger's wording around it is not. The paper's own sentence is the evidence quote for that row; on this page it is withheld with the article, and the article is at its publisher. Nothing inside quotation marks anywhere on this page is ours: if it is quoted, it is the paper's. Whose words a concept carries. A concept entry records a term the paper itself uses, so the term, the sense given for it, and its evidence are the paper's own words, quoted where the paper fixes them. This is the opposite of a sense entry in the tag table, which is the tagger's sentence about how the paper uses a term. Where a concept entry could not be grounded in the paper's words, the entry says so on its own row.| relation to other work | claim_relations | how this paper stands to another: agrees, contradicts, extends, qualifies |
| claim type | claim_type | the shape of the claim: existence, mechanism, method, critique, prediction, null |
| concept edge | concept_edges | an asserted relation between two concepts, with the sentence asserting it |
| concept | concepts | an idea the paper works with, quoted where the paper uses it |
| content tag | content_tags | a finding, definition, quantity, statistic or variable named in the paper |
| contribution | contribution | what the paper claims to add |
| control | controls | an experiment run to eliminate a rival explanation |
| limitation | limitations | what the paper says its evidence cannot support |
| mechanism | mechanisms | how the reported effect is said to come about |
| method | method | how the paper produced its evidence |
| object of study | object_of_study | what the paper is about — the thing it investigates |
| phenomenon | phenomenon | the effect or regularity under study |
| research question | research_question | the question the paper sets itself |
| sense | senses | a distinct use of a term, quoted where the paper fixes it |
| transfer | transfers | a method or concept carried in from another field |
Relations on this page carry a quotation for the claim. Where a relation was separately evidenced — and so tested against the vocabulary for its type — the row says so; 1 of 1 relation here carries that mark. The rest are the tagger’s reading of the sentence quoted beside them.
| facet | tag | field | conf. | whose words |
|---|---|---|---|---|
| object_of_study | nearly 300,000 DFT total-energy calculations of inorganic compounds, and how accurate they are when checked against 1,670 experimental formation energies Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | object_of_study | the paper's words | |
| research_question | how much of the gap between calculated and measured formation energies belongs to the calculation Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | research_question | the paper's words | |
| contribution | an openly downloadable database of DFT energies, and the largest comparison of DFT with experimental formation energies to date - with the experimental measurements also compared against each other Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | contribution | the paper's words | |
| claim_type | method Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | claim_type | the paper's words | |
| phenomenon | a reference standard whose internal disagreement is nearly as large as the error it is being used to measure Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | phenomenon | the paper's words | |
| method | simulation Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: simulation | method | the paper's words | |
| mechanisms | the apparent DFT error is 0.096 eV/atom. The authors then measured how far different experimental determinations of the SAME formation energy sit from each other and got 0.082. Almost the whole gap is the width of the reference. THE CONTROL IS THAT THE STANDARD WAS ASKED HOW WELL IT AGREES WITH ITSELF, and almost nobody asks Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | mechanisms[0] | 0.95 | the tagger's words |
| mechanisms | on the 75 intermetallic compounds shared by the two thermochemical databases, the databases differ by 0.082 eV/atom and OQMD sits 0.071 from experiment. A model cannot be scored below the noise floor of its reference, and here it is already under it Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | mechanisms[1] | 0.95 | the tagger's words |
| mechanisms | the entire OQMD is downloadable without conditions or limitations, and it is computed from crystal structures obtained through a partnership with the ICSD. THE OPENNESS IS OF THE CALCULATION, NOT OF THE MEASUREMENT IT STARTED FROM - which is exactly the position the corpus itself is in Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | mechanisms[2] | 0.95 | the tagger's words |
| mechanisms | the elements whose predicted ground state is wrong are the ones held together by van der Waals forces, which the semi-local functionals omit by construction. The error is attributed to a missing term in the theory rather than to a fitting failure, and the paper says which elements and why Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | mechanisms[3] | 0.95 | the tagger's words |
| mechanisms | having compared what is known, the same stability analysis over ICSD compounds and hypothetical structures yields about 3,200 compounds predicted to exist that have never been characterised. The negative space of the experimental record, read off the same calculation Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | mechanisms[4] | 0.95 | the tagger's words |
| limitations | the ground-state structure of a whole group of elements cannot be determined reliably with the semi-local functionals used, because van der Waals interactions are missing Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | limitations[0] | 0.95 | the tagger's words |
| limitations | for noble gas and molecular solids the change in predicted stabilities cannot be substantiated, since van der Waals contributes a significant portion of the energy Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | limitations[1] | 0.95 | the tagger's words |
| limitations | where two experimental databases disagree there is no principled way to say which measurement is wrong, so the residual cannot be fully assigned Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | limitations[2] | 0.95 | the tagger's words |
| limitations | the structures are obtained from the ICSD by partnership; the openness of the derived data set does not extend to the source Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | limitations[3] | 0.95 | the tagger's words |
| transfers | inter-rater reliability logic from measurement theory - asking how far two independent determinations of the same quantity sit from each other before scoring a third against either Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | transfers[0] | 0.95 | the tagger's words |
| controls | the deviation between different experimental measurements of the same formation energy, computed wherever multiple sources exist, before any error is attributed to the calculation Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. eliminates: the whole model-versus-experiment residual being read as model error - the reference's own spread is 0.082 against an apparent 0.096 · outcome: held | controls[0] | 0.95 | the tagger's words |
| controls | the two experimental thermochemical databases compared on the 75 intermetallic compounds they have in common Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. eliminates: a single compilation standing for 'experiment' - two of them disagree by more than the calculation differs from either · outcome: held | controls[1] | 0.95 | the tagger's words |
| controls | elements whose predicted ground state is wrong grouped by physical cause - missing van der Waals interactions, and f-electrons - rather than reported as residual Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. eliminates: a list of failures with no account of them; each group is attached to a known limitation of the functional · outcome: held | controls[2] | 0.95 | the tagger's words |
| controls | higher-cutoff calculations run on the noble gas and molecular solids to test whether the discrepancy is a convergence artefact Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. eliminates: nothing here - the recomputation reproduces the experimental ground states for He, F and Ar, but the change cannot be substantiated because van der Waals is still missing · outcome: partial | controls[3] | 0.95 | the tagger's words |
| controls | the entire data set published for download without conditions or limitations, so the comparison can be repeated by anyone Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. eliminates: a comparison nobody can repeat - the whole data set is published without conditions, so the numbers can be checked by anyone who doubts them · outcome (stated by the tagger, no quotation): held | controls[4] | 0.95 | the tagger's words |
| concepts | OQMD Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: OQMD | concepts[0] | 0.95 | the paper's words |
| concepts | ICSD Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: ICSD | concepts[1] | 0.95 | the paper's words |
| concepts | DFT Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: DFT | concepts[2] | 0.95 | the paper's words |
| concepts | formation energies Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: formation energies | concepts[3] | 0.95 | the paper's words |
| concepts | experimental uncertainties Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: experimental uncertainties | concepts[4] | 0.95 | the paper's words |
| concepts | databases Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: databases | concepts[5] | 0.95 | the paper's words |
| concepts | van der Waals Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: van der Waals | concepts[6] | 0.95 | the paper's words |
| concepts | experiment Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: experiment | concepts[7] | 0.95 | the paper's words |
| concepts | AFLOWLIB Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: AFLOWLIB | concepts[8] | 0.95 | the paper's words |
| senses | the DFT error - AS APPARENT: 0.096 eV/atom mean absolute error against experimental formation energies Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | senses[0] | 0.95 | the tagger's words |
| senses | the DFT error - AFTER THE REFERENCE IS CHECKED: a significant fraction of it attributable to experimental uncertainty, because different experimental measurements of the same quantity differ by 0.082 eV/atom Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | senses[1] | 0.95 | the tagger's words |
| senses | agreement - BETWEEN TWO EXPERIMENTAL DATABASES: 0.082 eV/atom on the 75 intermetallic compounds they share Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | senses[2] | 0.95 | the tagger's words |
| senses | agreement - BETWEEN OQMD AND EXPERIMENT: 0.071 eV/atom on the same class, which is closer than the two experiments are to each other Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | senses[3] | 0.95 | the tagger's words |
| senses | `open` - AS OQMD MEANS IT: the entire data set downloadable without any conditions or limitations Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | senses[4] | 0.95 | the tagger's words |
| senses | `open` - AS THE SOURCE IS: the structures come from the ICSD by partnership, and that database is not the thing being given away Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | senses[5] | 0.95 | the tagger's words |
| claim_relations | qualifies → the practice of reporting DFT accuracy as a single error against experiment, by showing the reference disagrees with itself by nearly as much Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | claim_relations[0] | 0.95 | the tagger's words |
| claim_relations | critiques → the two experimental thermochemical databases, which differ by 0.082 eV/atom on the compounds they share Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | claim_relations[1] | 0.95 | the tagger's words |
| claim_relations | distinguishes-from → the Materials Project, the Computational Materials Repository and AFLOWLIB, the neighbouring high-throughput efforts Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | claim_relations[2] | 0.95 | the tagger's words |
| claim_relations | predicts → the existence of about 3,200 compounds that have not been experimentally characterised Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | claim_relations[3] | 0.95 | the tagger's words |
| concept_edges | DFT —distinct-from→ experiment Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. differs in: whether a residual is model error or reference spread · the relation itself is separately evidenced · strength of the relation: 0.95 · differs in (stated by the tagger, no quotation): whether a residual is model error or reference spread · the relation stated: where two experiments disagree, the calculation is often much closer to one of them than they are to each other, so the residual cannot simply be read as the calculation's error
Audit 2026-09-28: DOUBTFUL - read against its span and kept, but DFT is closer to one experiment than the other; distinct-from is loose. also in: DFT · experiment | concept_edges[2] | 0.95 | the tagger's words |
| content_tags | the apparent DFT error against experiment is 0.096 eV/atom and different experimental measurements of the same quantity differ by 0.082 Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | content_tags.findings[0] | 0.95 | the tagger's words |
| content_tags | on the 75 intermetallic compounds two experimental databases share they disagree by 0.082 eV/atom while OQMD is 0.071 from experiment Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | content_tags.findings[1] | 0.95 | the tagger's words |
| content_tags | where experiments disagree, DFT is often significantly closer to one experiment than the other Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | content_tags.findings[2] | 0.95 | the tagger's words |
| content_tags | a significant fraction of the DFT-experiment error may be attributed to experimental uncertainties Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | content_tags.findings[3] | 0.95 | the tagger's words |
| content_tags | elemental ground states held together by van der Waals forces cannot be determined reliably with semi-local functionals Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | content_tags.findings[4] | 0.95 | the tagger's words |
| content_tags | about 3,200 compounds are predicted to exist that have not been experimentally characterised Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | content_tags.findings[5] | 0.95 | the tagger's words |
| content_tags | the entire database is released for download without any conditions or limitations Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | content_tags.findings[6] | 0.95 | the tagger's words |
| content_tags | a high-throughput database of nearly 300,000 DFT total-energy calculations of ICSD compounds and decorations of common crystal structures, released in full without restrictions Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: OQMD | content_tags.definitions[0] | 0.95 | the tagger's words |
| content_tags | eV/atom - the apparent mean absolute error between experiment and the calculations Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | content_tags.quantities[0] | 0.95 | the tagger's words |
| content_tags | eV/atom - how far different EXPERIMENTAL measurements of the same quantity sit from each other Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | content_tags.quantities[1] | 0.95 | the tagger's words |
| content_tags | eV/atom - OQMD against experiment on intermetallics, closer than the two experimental databases are to each other Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | content_tags.quantities[2] | 0.95 | the tagger's words |
| content_tags | MAE Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: MAE | content_tags.statistics[0] | 0.95 | the tagger's words |
| content_tags | formation energies Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: formation energies | content_tags.variables[0] | 0.95 | the tagger's words |
Tags that could not be placed in the text:
What was deliberately not tagged, and why, is recorded per paper by the tagger. Where a paper has no such record, this page says so rather than implying that nothing was declined.