load-atoms 0.2.3

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.

Installation

pip install load-atoms

Usage

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

Downloading C-GAP-17.extxyz | ███████████████████████ | 100.0% 
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 
https://jla-gardner.github.io/load-atoms/datasets/C-GAP-17.html.

>>> 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.

---

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