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 WITHDRAWN AND REPLACED — the entry was wrong, and a corrected version of it appears in the entries below.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 An entry we have WITHDRAWN is removed from this page and kept in the record, with its reason.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; 3 of 3 relations here carry that mark. The rest are the tagger’s reading of the sentence quoted beside them.
| facet | tag | field | conf. | whose words |
|---|---|---|---|---|
| object_of_study | the ReaxFF reactive force field - a classical interatomic potential that describes bond breaking and forming through a bond-order formalism, without explicit quantum mechanics 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 a single functional form can cover reactive chemistry across phases, and what the resulting parameter sets can and cannot be combined with 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 | a review of ReaxFF's development, applications and directions - including an explicit account of why its parameter sets fall into two mutually untransferable branches 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 method whose defining choice is to give an element ONE description everywhere, and whose parameter sets have consequently forked into two populations that cannot be mixed 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 | review Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: review | method | the paper's words | |
| mechanisms | ReaxFF's defining choice is that an element has ONE description regardless of environment, which is what lets an atom migrate between phases mid-simulation. The cost is that a parameter set cannot be specialised without changing the shared atom-level parameters - so the specialisation became a BRANCH instead of a TYPE. REFUSING TO SPLIT THE VOCABULARY SPLIT THE PARAMETER SETS Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: one type, two branches | mechanisms[0] | 0.95 | the tagger's words |
| mechanisms | liquid water was not a development aim for the 2008 combustion field because every intended application was above the boiling point. That is a defensible scope decision at the time and it is why the field fails on liquid water in 2009, and why a second branch had to exist 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 | parameter sets on the same branch combine by fitting only the bond and angular terms between the newly combined elements; across branches it takes extensive refitting, and combustion-to-aqueous is the easier direction. THE ASYMMETRY IS A FACT ABOUT THE FITTING HISTORY, not about the chemistry Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: a fork that cannot be undone cheaply | mechanisms[2] | 0.95 | the tagger's words |
| mechanisms | several independent branches - B/N/H, Ni/C/H - began as non-transferable descriptions and were later merged into combustion or aqueous through extensive refitting. A vocabulary reconciled by redoing the work rather than by declaring the terms equivalent 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 | QM structure and energy data train the empirical field, which then runs at scales orders of magnitude beyond what QM can reach. The potential is a compression of the quantum calculation, and every branch is a different compression of a different part of it 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 | parameter sets cannot be used in any combination and expect satisfactory transferability - there are two branches and they are only intra-transferable 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 | the absence of atom typing makes force-field development significantly more complex 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 | the 2008 combustion force field fails to describe liquid water, and could not be reparameterised for it without changing general and atom-specific parameters 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 | transferring parameters between branches requires extensive refitting, and the direction matters 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 |
| limitations | empirical potentials trade accuracy for computational expense by construction Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. | limitations[4] | 0.95 | the tagger's words |
| transfers | the bond-order concept from chemical bonding theory, used as the empirical function of interatomic distance that lets a classical potential break bonds 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 | later parameterisations validated against the FULL training sets of the earlier ones they supersede - the 2008-C/H/O set against the entire 2001-C/H training set Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. eliminates: a newer parameter set that is better on its own data and worse on the old - the earlier training set is re-run rather than retired · outcome: held | controls[0] | 0.95 | the tagger's words |
| controls | water tested in both phases under the same force field, rather than only in the phase the field was built for Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. eliminates: a force field that looks general because it was only asked about the case it was fitted to - testing the other phase is what exposed the branch · outcome: failed | controls[1] | 0.95 | the tagger's words |
| controls | independent branches merged into combustion or aqueous through extensive refitting, with the high-energy-material description reported as merged without an obvious loss in accuracy Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. eliminates: a merge that silently degrades the absorbed branch - the accuracy claim is made explicitly at the point of merging · outcome: held | controls[2] | 0.95 | the tagger's words |
| controls | the same element treated with one formalism across gas, liquid and solid, checked by letting atoms migrate between phases within a simulation Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. eliminates: phase boundaries being imposed by the model rather than by the physics · outcome: held | controls[3] | 0.95 | the tagger's words |
| controls | other ReaxFF implementations developed outside the originating group, noted as existing Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. eliminates: that a result depends on this particular ReaxFF implementation rather than on the force field itself · outcome (stated by the tagger, no quotation): absent-stated-about-other | controls[4] | 0.85 | the tagger's words |
| concepts | ReaxFF Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: ReaxFF | concepts[0] | 0.95 | the paper's words |
| concepts | atom typing Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: atom typing | concepts[1] | 0.95 | the paper's words |
| concepts | CHARMM Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: CHARMM | concepts[2] | 0.95 | the paper's words |
| concepts | combustion branch Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: combustion branch | concepts[3] | 0.95 | the paper's words |
| concepts | aqueous branch Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: aqueous branch | concepts[4] | 0.95 | the paper's words |
| concepts | transferability Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: transferability | concepts[5] | 0.95 | the paper's words |
| concepts | gas-phase Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: gas-phase | concepts[6] | 0.95 | the paper's words |
| concepts | liquid Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: liquid | concepts[7] | 0.95 | the paper's words |
| concepts | training set Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: training set | concepts[8] | 0.95 | the paper's words |
| concepts | bond order Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: bond order | concepts[9] | 0.95 | the paper's words |
| senses | an oxygen atom - IN ReaxFF's DESIGN: one type, treated with the same mathematical formalism whether it is O2 in gas, water in liquid, or a solid oxide 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 | an oxygen atom - IN PRACTICE: described by combustion-branch parameters or by aqueous-branch parameters, which are not directly transferable 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 | water - UNDER THE 2008 COMBUSTION FORCE FIELD: accurately described as a gas-phase molecule 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 | water - UNDER THE SAME FORCE FIELD, AS A LIQUID: not described at all, because liquid water was not a development aim at temperatures above the boiling point 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 | a parameter set - WITHIN ITS BRANCH: directly combinable, needing only bond and angular terms between the newly combined elements 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 | a parameter set - ACROSS BRANCHES: requiring extensive refitting, with combustion to aqueous the easier direction 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 | distinguishes-from → AMBER and CHARMM, non-reactive force fields that type atoms by chemical environment 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 | qualifies → ReaxFF's own transferability claim, by stating that parameter sets fall into two branches that are only intra-transferable 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 | builds-on → quantum-mechanical structure and energy data, used as the training data for every parameterisation 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 |
| concept_edges | combustion branch —distinct-from→ aqueous branch Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. differs in: which O and H parameters, under an identical functional form · the relation itself is separately evidenced · strength of the relation: 0.95 · differs in (stated by the tagger, no quotation): which O and H parameters, under an identical functional form · the relation stated: the aqueous branch uses the same functional form as the combustion description with different O/H atom and bond parameters, and its parameter sets are not directly transferable with the pre-existing branch also in: combustion branch · aqueous branch | concept_edges[0] | 0.95 | the tagger's words |
| concept_edges | ReaxFF —distinct-from→ CHARMM Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. differs in: whether an atom's parameters depend on the environment it is in · the relation itself is separately evidenced · strength of the relation: 0.95 · differs in (stated by the tagger, no quotation): whether an atom's parameters depend on the environment it is in · the relation stated: ReaxFF does not type atoms by chemical environment; CHARMM and AMBER do - which is why one oxygen in ReaxFF has to serve gas, liquid and solid at once | concept_edges[1] | 0.95 | the tagger's words |
| concept_edges | gas-phase —distinct-from→ liquid Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. differs in: which phase the same molecule is in · the relation itself is separately evidenced · strength of the relation: 0.95 · differs in (stated by the tagger, no quotation): which phase the same molecule is in · the relation stated: the 2008 combustion force field describes water accurately as a gas-phase molecule and fails on liquid water, because liquid water was not a development aim at the temperatures intended
Audit 2026-09-28: DOUBTFUL - read against its full span and kept, but the span says the force-field describes water as a gas-phase molecule yet fails for liquid water; distinct-from is loose. | concept_edges[2] | 0.95 | the tagger's words |
| content_tags | there is only one oxygen type in ReaxFF regardless of chemical environment, unlike AMBER and CHARMM 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 | parameter sets fall into two branches, combustion and aqueous, that are only intra-transferable 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 | the 2008 combustion force field describes water as a gas accurately and fails to describe it as a liquid 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 | The aqueous branch keeps the 2008-C/H/O functional form with different O/H atom and bond parameters. 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 | parameter sets on the same branch combine by fitting only bond and angular terms; across branches requires extensive refitting 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 | independent branches such as B/N/H and Ni/C/H were later merged into combustion or aqueous through extensive refitting 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 | an element is treated with the same formalism in gas, liquid and solid, which is what allows atoms to migrate between phases in a simulation 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 | an empirical interatomic potential cast within a bond-order formalism, describing chemical bonding implicitly and so allowing reactive events without expensive QM calculations Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: ReaxFF | content_tags.definitions[0] | 0.95 | the tagger's words |
| content_tags | a parameter-set grouping employing the same functional form as the 2008 combustion description but with different O/H atom and bond parameters, not directly transferable with it Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: aqueous branch | content_tags.definitions[1] | 0.95 | the tagger's words |
| content_tags | the C/H/O combustion force field that describes gas-phase water and fails on liquid water 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 | transferability Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: transferability | content_tags.variables[0] | 0.95 | the tagger's words |
| content_tags | bond-order Quotation withheld — this record is not cleared for redistribution. The sentence is in the paper at the link above. also in: bond-order | content_tags.variables[1] | 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.