load-atoms

library0.3.10pypypi✓ verified 85d ago

Large Open Access Datasets for Atomistic Materials Science (LOAD-AtoMS). Provides simple, reliable access to curated atomistic datasets (e.g., structures, trajectories) for materials science and machine learning. Current version 0.3.10, active development, frequent releases.

data ai-ml

pip install load-atoms

github ↗package ↗

INSTALL

IMPORT

SIG · LOAD-ATOMS

load-atoms

datapythonv0.3.10

Install

19.7s avg

Import

4359ms

Disk

439MB

Pass rate

5/ 10

Env Coverage5 / 10

glibc

3.9–3.13

musl

3.9–3.13

Install & Compatibility

Where this runs

tested against v0.3.10 · pip install

no network on importno background threads

Install × environment matrix

Each cell = how many times install + import succeeded across repeated harness runs. Partial = flaky.
glibc = Debian/Ubuntu slim · musl = Alpine Linux

musl

py 3.10–3.920 runs

build_error

glibc

py 3.10–3.920 runs

installs and imports cleanly · install 19.7s · import 4.359s · 433MB

439MB installed

● package 439MB

Code

Verified usage

Verified import paths — ran on the pinned version, not inferred.

load_dataset

✓ from load_atoms import load_dataset

list_datasets

✓ from load_atoms import list_datasets

list_ids

✓ from load_atoms import list_ids

Database

✓ from load_atoms import Database

✗ from load_atoms.database import Database

Database is a top-level symbol, not in submodule

List datasets, load one, and access atoms.

from load_atoms import load_dataset, list_datasets # List available datasets print(list_datasets()) # Load a dataset (e.g., 'QM9') dataset = load_dataset('QM9') print(f"Loaded {len(dataset)} structures") # Access first structure atoms = dataset[0] print(atoms)

load-atoms --version

Debug

Known issues

gotchaSome datasets are large (e.g., QM9) and may take time to download and cache on first use. Subsequent calls use the cache.

fix

Be patient on first load; use `cache_dir` parameter to control cache location.

affects: all

deprecatedSupport for Python 3.8 may be dropped in future releases.

fix

Upgrade to Python >=3.9 when possible.

affects: >=0.3.0

gotchaThe 'Plinder' and 'OpenBabel' features are optional extras. Installing without them may cause import errors for certain datasets.

fix

Install with `pip install load-atoms[plinder]` or `pip install load-atoms[openbabel]` as needed.

affects: all

gotchaDataset IDs are case-sensitive. For example, 'QM9' works but 'qm9' may not.

fix

Use `list_ids()` to get exact dataset IDs.

affects: all

Errors

Common errors & fixes

ModuleNotFoundError: No module named 'load_atoms'

Library not installed.

fix

Run `pip install load-atoms`

ModuleNotFoundError: No module named 'load_atoms' when trying to import after installation.

Package name is 'load-atoms' but import is 'load_atoms' (underscore vs hyphen). Installed correctly, import may fail if environment is wrong.

fix

Ensure you installed the correct package and Python environment is consistent. Use `pip list | grep load-atoms` to confirm.

ConnectionError: Failed to download dataset 'QM9'

Network issue or dataset server down.

fix

Check internet connection or try again later. Alternatively, set `cache_dir` to a path with existing download.

ValueError: No dataset with id 'qm9'

Dataset ID is case-sensitive; 'qm9' is not recognized (correct is 'QM9').

fix

Use `list_ids()` to see available IDs, then call with exact string.

Upgrade

Version history

0.3.10latest on PyPI · released Nov 25, 2025

Audit

Dependencies

aserequiredRequired for atomic simulation environment interface

requestsrequiredFor downloading datasets from remote sources

Agent activity

10 hits · last 30 days

node

Resources

githubhttps://github.com/jla-gardner/load-atoms ↗

packagehttps://pypi.org/project/load-atoms/ ↗