The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Predicting Crystal Structures with Data Mining of Quantum Calculations
Open accessAbstract
Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. It is typically addressed with highly accurate quantum mechanical computations on a small set of candidate structures, or with empirical rules that have been extracted from a large amount of experimental information, but have limited predictive power. In this Letter, we transfer the concept of heuristic rule extraction to a large library of ab initio calculated information, and we demonstrate that this can be developed into a tool for crystal structure prediction.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Wold, S., Ruhe, A., Wold, H., & Dunn, III (1984) · SIAM Journal on Scientific and Statistical Computing · doi:10.1137/0905052 · Cited by 2,529
SIMPLS: An alternative approach to partial least squares regression
de Jong, S. (1993) · Chemometrics and Intelligent Laboratory Systems · doi:10.1016/0169-7439(93)85002-x · Cited by 1,905
Cited by
Towards the computational design of solid catalysts
Nørskov, J. K., Bligaard, T., Rossmeisl, J., & Christensen, C. H. (2009) · Nature Chemistry · doi:10.1038/nchem.121 · Cited by 4,161
Rost, C. M., Sachet, E., Borman, T., Moballegh, A., Dickey, E. C., Hou, D., Jones, J. L., Curtarolo, S., & Maria, J.-P. (2015) · Nature Communications · doi:10.1038/ncomms9485 · Cited by 3,525
Self-citationSaal, J. E., Kirklin, S., Aykol, M., Meredig, B., & Wolverton, C. (2013) · JOM · doi:10.1007/s11837-013-0755-4 · Cited by 2,584
Thackeray, M. M., Wolverton, C., & Isaacs, E. D. (2012) · Energy & Environmental Science · doi:10.1039/c2ee21892e · Cited by 2,515
The high-throughput highway to computational materials design
Curtarolo, S., Hart, G. L. W., Nardelli, M. B., Mingo, N., Sanvito, S., & Levy, O. (2013) · Nature Materials · doi:10.1038/nmat3568 · Cited by 2,053
Metadata
- Authors
- Curtarolo, S., Morgan, D., Persson, K., Rodgers, J., & Ceder, G.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2003-09-24
- Volume
- 91
- Issue
- 13
- Pages
- 135503-135503
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2013795311
- Cited by
- 424
- References
- 3
- FWCI
- 5.30
- Type
- journal article
- Language
- en
- Open access
- green
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Predicting Crystal Structures with Data Mining of Quantum Calculations. https://app.cochat.ai/papers/10.1103/physrevlett.91.135503
- The paper
- Curtarolo, S., Morgan, D., Persson, K., Rodgers, J., & Ceder, G. (2003). Predicting Crystal Structures with Data Mining of Quantum Calculations. Physical Review Letters. https://doi.org/10.1103/physrevlett.91.135503
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
