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title = {metatensor and metatomic : Foundational libraries for interoperable atomistic machine learning},
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publisher = {AIP Publishing},
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url = {https://doi.org/10.1063/5.0304911}
}
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title = {{EON}: software for long time simulations of atomic scale systems},
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@article{deBuylH5MDStructuredEfficient2014,
title = {{H5MD}: {A} structured, efficient, and portable file format for molecular data},
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title = {chemfiles},
author = {Fraux, Guillaume and Kimms, Len and Fine, Jonathan and Barletta, German P. and Dimura, Mykola and Coudert, FX and {pelsa} and Levesque, Maximilien and Maiti, Shoubhik and Guionniere, Simon and {jmintser}},
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url = {https://doi.org/10.5281/zenodo.1202207}
}
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title = {{MDAnalysis}: {A} {Python} Package for the Rapid Analysis of Molecular Dynamics Simulations},
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year = {2016},
booktitle = {Proceedings of the 15th Python in Science Conference},
pages = {98--105},
doi = {10.25080/majora-629e541a-00e}
}
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title = {The atomic simulation environment---a {Python} library for working with atoms},
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@article{mcgibbonMDTrajModernOpen2015,
title = {{MDTraj}: {A} Modern Open Library for the Analysis of Molecular Dynamics Trajectories},
author = {McGibbon, Robert T. and Beauchamp, Kyle A. and Harrigan, Matthew P. and Klein, Christoph and Swails, Jason M. and Hern{\'a}ndez, Carlos X. and Schwantes, Christian R. and Wang, Lee-Ping and Lane, Thomas J. and Pande, Vijay S.},
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@article{abrahamGromacsHighPerformance2015,
title = {{GROMACS}: High performance molecular simulations through multi-level parallelism from laptops to supercomputers},
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year = {2015},
journal = {SoftwareX},
volume = {1-2},
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}
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title = {Software citation principles},
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@article{thompsonLammpsFlexibleSimulation2022,
title = {{LAMMPS} -- a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales},
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pages = {108171},
doi = {10.1016/j.cpc.2021.108171}
}
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title = {{MDAnalysis}: {A} toolkit for the analysis of molecular dynamics simulations},
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}