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")
╭─────────────────────────── 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.
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