Large Open Access Datasets for Atomistic Materials Science (LOAD-AtoMS)
Project description
[!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")
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.
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