Usage

How to use

OpenQDC has been designed to be used with a single import:

import openqdc as qdc
dataset = qdc.QM9()

All openQDC functions are available under qdc. Or if you want to directly import a specific dataset:

from openqdc as Spice
# Spice dataset with distance unit in angstrom instead of bohr
dataset = Spice(distance_unit="ang",
                array_format = "jax"
)
dataset[0] # dict of jax array

Or if you prefer handling ase.Atoms objects:

dataset.get_ase_atoms(0)

Iterators

OpenQDC provides a simple way to get the data as iterators:

for data in dataset.as_iter(atoms=True):
    print(data) # Atoms object
    break

or if you want to just iterate over the data:

for data in dataset:
    print(data) # dict of arrays
    break

Lazy loading

OpenQDC uses lazy loading to dynamically expose all its API without imposing a long import time during import openqdc as qdc. In case of trouble you can always disable lazy loading by setting the environment variable OPENQDC_DISABLE_LAZY_LOADING to 1.