| Title
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. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| 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.
| MD_173118614730_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.
| TorchML__MD_173118614730_000 |
| DOI |
10.25950/cb89acff https://doi.org/10.25950/cb89acff https://commons.datacite.org/doi.org/10.25950/cb89acff |
| KIM Item Type | Model Driver |
| KIM API Version | 2.3 |
| 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_MACE_GuptaTadmorMartiniani_2024_Si__MO_781946209112_000 |
| TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000 |
| TorchML__MD_173118614730_000.txz | Tar+XZ | Linux and OS X archive |
| TorchML__MD_173118614730_000.zip | Zip | Windows archive |