load-atoms

0.3.10 verified Mon Apr 27 auth: no python

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.

pip install load-atoms

Common errors

error ModuleNotFoundError: No module named 'load_atoms' ↓

cause Library not installed.

fix

Run pip install load-atoms

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

cause 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.

error ConnectionError: Failed to download dataset 'QM9' ↓

cause Network issue or dataset server down.

fix

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

error ValueError: No dataset with id 'qm9' ↓

cause 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.

Warnings

gotcha Some 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.

deprecated Support for Python 3.8 may be dropped in future releases. ↓

fix Upgrade to Python >=3.9 when possible.

gotcha The '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.

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

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

Install

pip install load-atoms[ase]

pip install load-atoms[plinder]

pip install load-atoms[openbabel]

Imports

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

wrong

from load_atoms.database import Database

correct

from load_atoms import Database

Database is a top-level symbol, not in submodule

Quickstart

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)