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ForcesNumerDeriv__VC_710586816390_003

Title
A single sentence description.
Verification check of forces via numerical differentiation (Richardson extrapolation technique) v003
Description Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files.
Disclaimer
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None
Contributor tadmor
Maintainer tadmor
Creator Ellad Tadmor
Publication Year 2019
Item Citation

This Verification Check is archived in OpenKIM [1-3].

[1] Verification check of forces via numerical differentiation (Richardson extrapolation technique) v003. OpenKIM; 2019. doi:10.25950/6ae3d5ed

[2] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[3] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
VC_710586816390_003
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
ForcesNumerDeriv__VC_710586816390_003
DOI 10.25950/6ae3d5ed
https://doi.org/10.25950/6ae3d5ed
https://search.datacite.org/works/10.25950/6ae3d5ed
KIM Item TypeVerification Check
Properties
Properties as defined in kimspec.edn.
Simulator Name
The name of the simulator as defined in kimspec.edn.
ase
Programming Language(s)
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100.00% Python
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