Data · dataset · 2025
Trajectories for ordered and disordered crystalline NiAl
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This record contains files connected to an example in the documentation of the dynasor package [1] illustrating the analysis of the dynamic properties of ordered and disordered samples of NiAl.
Description
The molecular dynamics (MD) trajectory files included here have been generated using the GPUMD package [2,3]. Please consult the GPUMD documentation for information on how to compile and run GPUMD and the run.in file.
The input structures (GPUMD input file model-*.xyz) were generated using the prepare-structures.py script. The runs use the general-purpose machine-learned potential based on the neuroevolution potential approach presented in [4]. The parameter file is available on Zenodo at zenodo.org/records/10081677/files/UNEP-v1-model-without-ZBL.txt Please note that the runs employ the optional NetCDF extension of GPUMD.
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It is possible to use the standard extended-xyz output format (via the dump_exyz keyword) but both the execution time and the trajectory files will be multiple times longer. When using the NetCDF extension the runs should take about 17 to 19 minutes on an A100 or RTX3090 GPU. [1] Computer Physics Communications 316, 109759 (2025) [2] Journal of Chemical Physics 157, 114801 (2022) [3] Materials Genome Engineering Advances, Early View, e70028 (2025) [4] Nature Communications 15, 10208 (2024)
Links
Where it is published
- DOI doi.org/10.5281/zenodo.16887940 ↗
DOI / persistent id · from researchdata se
Catalogue records · 1
- OAI-PMH record api.researchdata.se/oai-pmh?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3A… ↗
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Topics
- From keywords
- Earth & Environmental Science · Physics
- Inferred from text
- Atomic, molecular and optical physics 73%
Provenance · 1 source records, 8 field assertions
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|---|---|---|---|
| Researchdata.se | oai:researchdata.se:doi-10-5281-zenodo-16887940/0 | 11 d ago | JSON v1 |
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| concepts[field].anzsrc:group:5102 | enrichment · researchdata se | taxonomy-embedding@1.1.0 | title+keywords+description (73%) |
| concepts[field].local:field:earth-environmental | mapping · researchdata se | connector:researchdata_se@1.0.0 | |
| concepts[field].local:field:physics | mapping · researchdata se | vocabulary-mapper@1.0.0 | keywords['Physical Sciences'] |
| description | source · researchdata se | connector:researchdata_se@1.0.0 | /metadata/dc/description |
| license | source · researchdata se | connector:researchdata_se@1.0.0 | /metadata/dc/rights |
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| title | source · researchdata se | connector:researchdata_se@1.0.0 | /metadata/dc/title |