C-GAP-17

The complete dataset and labels used to train and test the C-GAP-17 interatomic potential for amorphous carbon. This dataset was built in an iterative manner, and contains 4,530 structures, covering a wide range of densities, temperatures and degrees of dis/order. More detail can be found in the paper’s supplementary information.

>>> from load_atoms import load_dataset
>>> load_dataset("C-GAP-17")
C-GAP-17:
    structures: 4,530
    atoms: 284,965
    species:
        C: 100.00%
    properties:
        per atom: (forces)
        per structure: (config_type, detailed_ct, energy, split)

License

This dataset is licensed under the CC BY-NC-SA 4.0 license.

Citation

If you use this dataset in your work, please cite the following:

@article{Deringer-17,
    title = {
        Machine learning based interatomic potential for amorphous carbon
    },
    volume = {95},
    number = {9},
    journal = {Physical Review B},
    author = {Deringer, Volker L. and Cs{\'a}nyi, G{\'a}bor},
    year = {2017},
    pages = {094203},
    doi = {10.1103/PhysRevB.95.094203},
}

Properties

Per-atom:

Property	Units	Type	Description
forces	eV/Å	ndarray(N, 3)	force vectors (DFT)

Per-structure:

Property	Units	Type	Description
energy	eV	float64	total structure energy (DFT)
config_type		str	category of structure (dimer | bulk_amo | bulk_cryst | surf_amo)
split		str	the original test/train split (train | test)

Miscellaneous information

C-GAP-17 is imported as an InMemoryAtomsDataset:

Importer script for C-GAP-17

from load_atoms.database.backend import BASE_GITHUB_URL, SingleFileImporter
from load_atoms.database.internet import FileDownload


class Importer(SingleFileImporter):
    @classmethod
    def file_to_download(cls) -> FileDownload:
        return FileDownload(
            url=f"{BASE_GITHUB_URL}/C-GAP-17/C-GAP-17.extxyz",
            expected_hash="8dd037b59c88",
        )

DatabaseEntry for C-GAP-17

name: C-GAP-17
year: 2017
description: |
    The complete dataset and labels used to train and test the `C-GAP-17 <https://doi.org/10.1103/PhysRevB.95.094203>`_
    interatomic potential for amorphous carbon.
    This dataset was built in an iterative manner, and contains 4,530 structures, covering a wide range of densities, temperatures and degrees of dis/order.
    More detail can be found in the paper's `supplementary information <https://doi.org/10.17863/CAM.7453>`__.
minimum_load_atoms_version: 0.2
category: Potential Fitting
citation: |
    @article{Deringer-17,
        title = {
            Machine learning based interatomic potential for amorphous carbon
        },
        volume = {95},
        number = {9},
        journal = {Physical Review B},
        author = {Deringer, Volker L. and Cs{\'a}nyi, G{\'a}bor},
        year = {2017},
        pages = {094203},
        doi = {10.1103/PhysRevB.95.094203},
    }
license: CC BY-NC-SA 4.0
per_atom_properties:
    forces:
        desc: force vectors (DFT)
        units: eV/Å
per_structure_properties:
    energy:
        desc: total structure energy (DFT)
        units: eV
    config_type:
        desc: |
            | category of structure
            | (:code:`dimer` | :code:`bulk_amo` | :code:`bulk_cryst` | :code:`surf_amo`)
    split:
        desc: |
            | the original test/train split
            | (:code:`train` | :code:`test`)
representative_structure: 1926

# TODO: remove after Dec 2024
# backwards compatability: unused as of 0.3.0
files:
     - name: C-GAP-17.extxyz
       hash: 8dd037b59c88