meta.json

{
    "workflow_environment":"pyiron_workflow",
    "title": "Surface energies (pyiron_workflow)",
    "authors": [
        "Han Mai <h.mai@mpie.de>"
    ],
    "description": "Compute surface energies using arbitrary atomistics engines via pyiron_workflow; demonstrated here with LAMMPS.",
    "release": "0.0.1",
    "keywords": [
        "workflow",
        "pyiron_workflow",
        "LAMMPS",
        "molecular dynamics",
        "surface energy",
        "atomistics"
    ],
    "categories":[
        "atomistics"
    ],
    "steps/codes":[
        "Build slab models",
        "Run energy calculations (e.g., LAMMPS)",
        "Compute surface energies"
    ],
    "licenses": {
        "pyiron_workflow": "BSD-3-Clause",
        "LAMMPS": "GPL-2.0-or-later"
    },
    "publications": [
        "Janssen, J., Surendralal, S., Lysogorskiy, Y., Todorova, M., Hickel, T., Drautz, R. and Neugebauer, J., 2019. pyiron: An integrated development environment for computational materials science. Computational Materials Science, 163, pp.24-36.",
        "Plimpton, S., 1995. Fast Parallel Algorithms for Short-Range Molecular Dynamics. Journal of Computational Physics, 117(1), 1-19."
    ],
    "logo" : "logo_dark.png"
}