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A single sentence description.
Torch ML model driver v000
Description Model driver for TorchScript based machine learning interatomic potentials (MLIPs). This driver provides an interface between the KIM-API and TorchScript models supporting three patterns of operation: (1) conventional models taking as input an atomic configuration (atom positions, atom species, and neighbor list information); (2) descriptor based models; and (3) graph neural networks. The model driver provides options to support parallelism using MPI and computation on GPUs. Consult the README.md file for more information on model driver operation patterns, dependencies, and installation and runtime options.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Contributor Amit Gupta
Maintainer Amit Gupta
Developer Amit Gupta
Daniel S. Karls
Published on KIM 2024
How to Cite

This Model Driver is archived in OpenKIM [1-3].

[1] Gupta A, Karls DS. Torch ML model driver v000. OpenKIM; 2024. doi:10.25950/cb89acff

[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.
Extended KIM ID
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DOI 10.25950/cb89acff
KIM Item TypeModel Driver
KIM API Version2.3
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
89.19% C++
9.86% Shell
0.95% C

TorchML__MD_173118614730_000.txz Tar+XZ Linux and OS X archive
TorchML__MD_173118614730_000.zip Zip Windows archive
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