A KIM-compliant potfit for fitting sloppy interatomic potentials : application to the EDIP model for silicon
- Submitting institution
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The University of Warwick
- Unit of assessment
- 12 - Engineering
- Output identifier
- 10355
- Type
- D - Journal article
- DOI
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10.1088/0965-0393/25/1/014001
- Title of journal
- Modelling and Simulation in Materials Science and Engineering
- Article number
- 014001
- First page
- -
- Volume
- 25
- Issue
- 1
- ISSN
- 0965-0393
- Open access status
- Compliant
- Month of publication
- -
- Year of publication
- 2017
- URL
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-
- Supplementary information
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- Request cross-referral to
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- Output has been delayed by COVID-19
- No
- COVID-19 affected output statement
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- Forensic science
- No
- Criminology
- No
- Interdisciplinary
- No
- Number of additional authors
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5
- Research group(s)
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-
- Proposed double-weighted
- No
- Reserve for an output with double weighting
- No
- Additional information
- Selected as a highlight of 2017 based on its impact in the community (http://iopscience.iop.org/journal/0965-0393/page/Highlights-of-2017), it has been downloaded over 2500 times. A collaboration between the OpenKIM project (https://openkim.org/model-developer-directory/ 64 listed model developers) and potfit (used in 10+ labs for molecular dynamics), it led to a £222k OpenKIM contribution to the Warwick HetSys CDT. It makes hundreds of OpenKIM effective interaction models accessible to optimisation, facilitates referencing and communicating effective potentials, thus driving standardisation and reproducibility in atomistic simulations, which are highly relevant for the study of materials properties. It has already been adopted in several publications (10.1063/1.5007842 10.1088/1361-651X/ab0d75 10.1039/c8cp02591f).
- Author contribution statement
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- Non-English
- No
- English abstract
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