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

This package can be installed from PyPI with

pip install load-atoms

Or alternatively from conda-forge using

mamba install load-atoms -c conda-forge

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.

Metadata

Release files for load-atoms 0.3.10

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Source distribution (sdist)

Source distribution for load-atoms 0.3.10
File	Size	Uploaded
load_atoms-0.3.10.tar.gz	239.3 kB	Nov 25, 2025	Details

Built distribution (wheel)

Table of built distributions (wheels) for load-atoms 0.3.10
File	Interpreter	ABI	Platform	Reset
load_atoms-0.3.10-py3-none-any.whl 242.8 kB Nov 25, 2025	Python 3	none	any	Details

Total release size: 482.1 kB

Release files / load_atoms-0.3.10.tar.gz

Download URL	load_atoms-0.3.10.tar.gz
Size	239.3 kB
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SHA-256 checksum How to use checksums	`0ee87648d8515ff7c296c87f162a762828407156083ac6baba9e554fd4044296`
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Uploaded via	`twine/6.1.0 CPython/3.13.7`

Release files / load_atoms-0.3.10-py3-none-any.whl

Download URL	load_atoms-0.3.10-py3-none-any.whl
Size	242.8 kB
Tags	Python 3
SHA-256 checksum How to use checksums	`6e5bf44d8d6f90e8797b1b6af72912e5ea0a85094db7d30f345febd844002163`
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Upload date	Nov 25, 2025
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/6.1.0 CPython/3.13.7`