matscipy : materials science at the atomic scale with Python

matscipy : materials science at the atomic scale with Python. Grigorev, P., Frérot, L., Birks, F., Gola, A., Golebiowski, J., Grießer, J., Hörmann, J. L., Klemenz, A., Moras, G., Nöhring, W. G., Oldenstaedt, J. A., Patel, P., Reichenbach, T., Rocke, T., Shenoy, L., Walter, M., Wengert, S., Zhang, L., Kermode, J. R., & Pastewka, L. Journal of Open Source Software, The Open Journal, January, 2024.

Paper doi abstract bibtex

Behaviour of materials is governed by physical phenomena that occur at an extreme range of length and time scales. Computational modelling requires multiscale approaches. Simulation techniques operating on the atomic scale serve as a foundation for such approaches, providing necessary parameters for upper-scale models. The physical models employed for atomic simulations can vary from electronic structure calculations to empirical force fields. However, construction, manipulation and analysis of atomic systems are independent of the given physical model but dependent on the specific application. matscipy implements such tools for applications in materials science, including fracture, plasticity, tribology and electrochemistry.

@article{warwick182992,
           title = {matscipy : materials science at the atomic scale with Python},
           month = {January},
            year = {2024},
       publisher = {The Open Journal},
         journal = {Journal of Open Source Software},
             doi = {10.21105/joss.05668},
          number = {93},
          volume = {9},
          author = {Grigorev, Petr and Fr{\'e}rot, Lucas and Birks, Fraser and Gola, Adrien and Golebiowski, Jacek and Grie{\ss}er, Jan and H{\"o}rmann, Johannes L. and Klemenz, Andreas and Moras, Gianpietro and N{\"o}hring, Wolfram G. and Oldenstaedt, Jonas A. and Patel, Punit and Reichenbach, Thomas and Rocke, Thomas and Shenoy, Lakshmi and Walter, Michael and Wengert, Simon and Zhang, Lei and Kermode, James R. and Pastewka, Lars},
            issn = {2475-9066},
             url = {http://dx.doi.org/10.21105/joss.05668},
        abstract = {Behaviour of materials is governed by physical phenomena that occur at an extreme range of length and time scales. Computational modelling requires multiscale approaches. Simulation techniques operating on the atomic scale serve as a foundation for such approaches, providing necessary parameters for upper-scale models. The physical models employed for atomic simulations can vary from electronic structure calculations to empirical force fields. However, construction, manipulation and analysis of atomic systems are independent of the given physical model but dependent on the specific application. matscipy implements such tools for applications in materials science, including fracture, plasticity, tribology and electrochemistry.}
}

Downloads: 0