Atomsk: A tool for manipulating and converting atomic data files
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Researchers must typically integrate multiple tools such as Atomsk, LAMMPS, Phonopy, and OVITO, alongside literature or web search to retrieve force fields from databases like the NIST Interatomic Potentials Repository.
“Researchers must typically integrate multiple tools such as, for example, Atomsk for structure generation, 7 LAMMPS for dynamics simulation, 8 Phonopy for simulation analysis, 9 and OVITO for visualization, 10 alongside literature or web search to retrieve force fields from relevant databases like the NIST Interatomic Potentials Repository.11”
From Multi-agentic AI framework for end-to-end atomistic simulations (2026) · cites this paper as [7]
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Multi-agentic AI framework for end-to-end atomistic simulations
Vriza, A., Kornu, U., Koneru, A., Chan, H., & Sankaranarayanan, S. K. R. S. (2026) · Digital Discovery · doi:10.1039/d5dd00435g · Cited by 8 · see citing works
- Authors
- Hirel, P.
- Affiliations
- Université de Lille (FR)
- Corresponding author
- Hirel, Pierre
- ORCID
- Hirel, Pierre
- Venue
- Computer Physics Communications
- Publisher
- Elsevier BV
- Published
- 2015-12
- Volume
- 197
- Pages
- 212-219
- ISSN
- 0010-4655 (ISSN-L)
- OpenAlex
- W2183964799
- Cited by
- 2,336
- References
- 25
- Citations by year
- 2026: 462 · 2025: 489 · 2024: 408 · 2023: 318 · 2022: 244 · 2021: 170 · 2020: 112 · 2019: 72 · 2018: 39 · 2017: 14 · 2016: 6 · 2015: 2
- FWCI
- 10.33
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Computer Physics Communications (publishedVersion)
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
- Keywords
- point defects, vacancies, interstitials, dislocations, stacking faults, Nye tensor, open source software, command-line programs, lattice types, anisotropic materials, first-principles calculations, atomistic simulation, file format conversion
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Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
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