Resolving the data ambiguity for periodic crystals
Authors: Daniel Widdowson, Vitaliy Kurlin
NeurIPS 2022 | Conference PDF | Archive PDF | Plain Text | LLM Run Details
| Reproducibility Variable | Result | LLM Response |
|---|---|---|
| Research Type | Experimental | The strength of PDD was experimentally checked for all 660K+ periodic crystals in the world s largest collection CSD (Cambridge Structural Database). Despite the CSD being curated to contain only real and distinct structures [30], the new invariants identified several pairs of duplicates. All the underlying publications are now being investigated for data integrity by five journals, see section 6. |
| Researcher Affiliation | Academia | Daniel E Widdowson Department of Computer Science University of Liverpool, Liverpool, L69 3BX D.E.Widdowson@liverpool.ac.uk Vitaliy A Kurlin Department of Computer Science University of Liverpool, Liverpool, L69 3BX vitaliy.kurlin@gmail.com |
| Pseudocode | No | The paper describes the algorithm and its complexity (Theorem 5.1) but does not include structured pseudocode or an algorithm block. |
| Open Source Code | Yes | Yes, in the supplementary materials [66]. |
| Open Datasets | Yes | The strength of PDD was experimentally checked for all 660K+ periodic crystals in the world s largest collection CSD (Cambridge Structural Database). |
| Dataset Splits | No | The paper states 'Yes' to 'Did you specify all the training details (e.g., data splits, hyperparameters, how they were chosen)?' in the NeurIPS checklist, but only specifies 'The PDD algorithm used one parameter k = 100 (the number of atomic neighbors) in addition to a typical input (Crystallographic Information File).' It does not provide specific data splits like percentages or counts for training, validation, or testing. |
| Hardware Specification | Yes | 200B+ pairwise comparisons of all periodic structures in the world s largest collection (Cambridge Structural Database) of existing materials over two days on a modest desktop. AMD Ryzen 5 5600X (6-core) @4.60Ghz, 32GB DDR4 RAM @3600 Mhz. |
| Software Dependencies | No | The paper does not provide specific software dependencies (e.g., library names with version numbers) needed to replicate the experiment. |
| Experiment Setup | Yes | The PDD algorithm used one parameter k = 100 (the number of atomic neighbors) in addition to a typical input (Crystallographic Information File). |