OpenKIM · DUNN WenTadmor 2019v2 C MO_956135237832_000 MO_956135237832

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DUNN_WenTadmor_2019v2_C__MO_956135237832_000

Title A single sentence description.	Dropout uncertainty neural network (DUNN) potential for condensed-matter carbon systems developed by Wen and Tadmor (2019) v000
Description A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.	A dropout uncertainty neural network (DUNN) potential for condensed-matter carbon systems with a dropout ratio of 0.2. This is an ensemble model consisting of 100 different network structures obtained by dropout. Before dropout, there are three hidden layers each containing 128 neurons; each neuron in the hidden layers has probability 0.2 of being removed from the network. By default, the model will run in the 'mean' mode where the output energy, forces, and virial are obtained by averaging over the 100 ensembles. If desired, one can set the 'active_member_id' to '0' to use the fully-connected structure or to '1, 2, ..., 100' to use a single ensemble member. When multiple ensemble members are used, the ensemble average of the energy and forces are what are ultimately returned for a given configuration.
Species The supported atomic species.	C
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None

Contributor	Mwen
Maintainer	Mwen
Author	Mingjian Wen
Publication Year	2019
Item Citation	This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Wen M, Tadmor EB. Uncertainty quantification in molecular simulations with dropout neural network potentials. submitted. 2019; [2] Wen M. Dropout uncertainty neural network (DUNN) potential for condensed-matter carbon systems developed by Wen and Tadmor (2019) v000. OpenKIM; 2019. doi:10.25950/5cdb2c9f [3] Wen M. A dropout uncertainty neural network (DUNN) model driver v000. OpenKIM; 2019. doi:10.25950/9573ca43 [4] 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 [5] 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.

Short KIM ID The unique KIM identifier code.	MO_956135237832_000
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.	DUNN_WenTadmor_2019v2_C__MO_956135237832_000
DOI	10.25950/5cdb2c9f https://doi.org/10.25950/5cdb2c9f https://search.datacite.org/works/10.25950/5cdb2c9f
KIM Item Type Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).	Portable Model using Model Driver DUNN__MD_292677547454_000
Driver	DUNN__MD_292677547454_000
KIM API Version	2.0
Potential Type	dunn

This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Cohesive Energy Graph

This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.

(No matching species)

Diamond Lattice Constant

This bar chart plot shows the mono-atomic face-centered diamond lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Elastic Constants

This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Lattice Constant

This bar chart plot shows the mono-atomic face-centered cubic (fcc) lattice constant predicted by the current model (shown in red) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Surface Energies

This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

SC Lattice Constant

This bar chart plot shows the mono-atomic simple cubic (sc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)