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ForcesNumerDeriv__VC_710586816390_002

Title
A single sentence description.
Verification check of forces via numerical differentiation (Richardson extrapolation technique) v002
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 Ellad B. Tadmor
Maintainer Ellad B. Tadmor
Published on KIM 2018
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
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VC_710586816390_002
Extended KIM ID
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ForcesNumerDeriv__VC_710586816390_002
DOI 10.25950/9be59b8d
https://doi.org/10.25950/9be59b8d
https://commons.datacite.org/doi.org/10.25950/9be59b8d
KIM Item TypeVerification Check
Properties
Properties as defined in kimspec.edn.
KIM API Version2.0
Simulator Name
The name of the simulator as defined in kimspec.edn.
ase
Programming Language(s)
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100.00% Python
Previous Version ForcesNumerDeriv__VC_710586816390_001


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