The DOI matches its Crossref record; 29 of the 29 references it cites were found in a registry or an index.
How to represent crystal structures for machine learning: Towards fast prediction of electronic properties
Open accessAbstract
High-throughput density functional calculations of solids are highly time-consuming. As an alternative, we propose a machine learning approach for the fast prediction of solid-state properties. To achieve this, local spin-density approximation calculations are used as a training set. We focus on predicting the value of the density of electronic states at the Fermi energy. We find that conventional representations of the input data, such as the Coulomb matrix, are not suitable for the training of learning machines in the case of periodic solids. We propose a novel crystal structure representation for which learning and competitive prediction accuracies become possible within an unrestricted class of $spd$ systems of arbitrary unit-cell size.
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
Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Hohenberg, P., & Kohn, W. (1964) · Physical Review · doi:10.1103/physrev.136.b864 · Cited by 53,541
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, M., Dabo, I., et al. (2009) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/21/39/395502 · Cited by 29,281
The Elements of Statistical Learning
Hastie, T., Friedman, J., & Tibshirani, R. (2001) · Springer Series in Statistics · doi:10.1007/978-0-387-21606-5 · Cited by 24,162
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
Advances in Neural Information Processing Systems 25
Zhang, Y., Sutton, C. A., Storkey, A., & Zoubin Ghahramani, A. (2012) · Cited by 12,653
Learning with Kernels: Support Vector Machines, Regularization, Optimization, and Beyond
Schölkopf, B., & Smola, A. J. (2001) · The MIT Press eBooks · doi:10.7551/mitpress/4175.001.0001 · Cited by 11,703
Text categorization with Support Vector Machines: Learning with many relevant features
Joachims, T. (1998) · Lecture Notes in Computer Science · doi:10.1007/bfb0026683 · Cited by 7,999
Learning With Kernels: Support Vector Machines, Regularization, Optimization, and Beyond
Williams, C. K. I. (2003) · Journal of the American Statistical Association · doi:10.1198/jasa.2003.s269 · Cited by 4,281
Cited by
Machine learning for molecular and materials science
Butler, K. T., Davies, D. W., Cartwright, H., Isayev, O., & Walsh, A. (2018) · Nature · doi:10.1038/s41586-018-0337-2 · Cited by 4,968
Xie, T., & Grossman, J. C. (2018) · Physical Review Letters · doi:10.1103/physrevlett.120.145301 · Cited by 2,828
Recent advances and applications of machine learning in solid-state materials science
Schmidt, J., Marques, M. R. G., Botti, S., & Marques, M. A. L. (2019) · npj Computational Materials · doi:10.1038/s41524-019-0221-0 · Cited by 2,607
SchNet – A deep learning architecture for molecules and materials
Schütt, K. T., Sauceda, H. E., Kindermans, P.-J., Tkatchenko, A., & Müller, K.-R. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5019779 · Cited by 2,217
Self-citationA general-purpose machine learning framework for predicting properties of inorganic materials
Ward, L., Agrawal, A., Choudhary, A., & Wolverton, C. (2016) · npj Computational Materials · doi:10.1038/npjcompumats.2016.28 · Cited by 1,831
Metadata
- Authors
- Schütt, K. T., Glawe, H., Brockherde, F., Sanna, A., Müller, K. R., & Gross, E. K. U.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2014-05-21
- Volume
- 89
- Issue
- 20
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2034097448
- Cited by
- 469
- References
- 29
- FWCI
- 8.64
- 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: How to represent crystal structures for machine learning: Towards fast prediction of electronic properties. https://app.cochat.ai/papers/10.1103/physrevb.89.205118
- The paper
- Schütt, K. T., Glawe, H., Brockherde, F., Sanna, A., Müller, K. R., & Gross, E. K. U. (2014). How to represent crystal structures for machine learning: Towards fast prediction of electronic properties. Physical Review B. https://doi.org/10.1103/physrevb.89.205118
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.
