load-atoms 0.3.2

Large Open Access Datasets for Atomistic Materials Science (LOAD-AtoMS)

[!WARNING] This project is under active development. Until version 1.0.0 is released, breaking changes to the API may occur with no notice.

load-atoms is a Python package for Loading Open Access Datasets for Atomistic Materials Science (LOAD-AtoMS). See the documentation for more information.

load-atoms is maintained by me, John Gardner (GitHub - website), as part of my PhD research activities within the Deringer Group.

Installation

pip install load-atoms

Usage

>>> from load_atoms import load_dataset
>>> dataset = load_dataset("C-GAP-17")

╭─────────────────────────── C-GAP-17 ────────────────────────────╮
│                                                                 │
│  ✓  Downloading C-GAP-17.extxyz ━━━━━━━━━━━━━━━━━━━━ 100% 00:00 │
│  ✓  Reading C-GAP-17.extxyz     ━━━━━━━━━━━━━━━━━━━━ 100% 00:01 │
│  ✓  Caching to disk             ━━━━━━━━━━━━━━━━━━━━ 100% 00:00 │
│                                                                 │
│ The C-GAP-17 dataset is covered by the CC BY-NC-SA 4.0 license. │
│  Please cite the C-GAP-17 dataset if you use it in your work.   │
│     For more information about the C-GAP-17 dataset, visit      │
│                       load-atoms/C-GAP-17                       │
╰─────────────────────────────────────────────────────────────────╯

>>> print(dataset)

C-GAP-17:
    structures: 4,530
    atoms: 284,965
    species:
        C: 100.00%
    properties:
        per atom: (force)
        per structure: (config_type, detailed_ct, energy, split)

Development

Please see the contributing guidelines for information on how to contribute to the project.