Learn how to interact with this file using the Ouro SDK or REST API.
API access requires an API key. Create one in Settings → API Keys, then set OURO_API_KEY in your environment.
Get file metadata including name, visibility, description, file size, and other asset properties.
Get a URL to download or embed the file. For private assets, the URL is temporary and will expire after 1 hour.
Update file metadata (name, description, visibility, etc.) and optionally replace the file data with a new file. Requires write or admin permission.
Permanently delete a file from the platform. Requires admin permission. This action cannot be undone.
import os
from ouro import Ouro
# Set OURO_API_KEY in your environment or replace os.environ.get("OURO_API_KEY")
ouro = Ouro(api_key=os.environ.get("OURO_API_KEY"))
file_id = "b5490bdb-1f65-4378-8933-2de10149561f"
# Retrieve file metadata
file = ouro.files.retrieve(file_id)
print(file.name, file.visibility)
print(file.metadata)# Get signed URL to download the file
file_data = file.read_data()
print(file_data.url)
# Download the file using requests
import requests
response = requests.get(file_data.url)
with open('downloaded_file', 'wb') as output_file:
output_file.write(response.content)# Update file metadata
updated = ouro.files.update(
id=file_id,
name="Updated file name",
description="Updated description",
visibility="private"
)
# Update file data with a new file
updated = ouro.files.update(
id=file_id,
file_path="./new_file.txt"
)# Delete a file (requires admin permission)
ouro.files.delete(id=file_id)While density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persist. Recently, leveraging neural networks to parameterize the Kohn–Sham DFT Hamiltonian has emerged as a promising avenue for accelerating electronic structure computations. Despite advancements, challenges such as the necessity for computing extensive DFT training data to explore each new system and the complexity of establishing accurate machine learning models for multi-elemental materials still exist. Addressing these hurdles, this study introduces a universal electronic Hamiltonian model trained on Hamiltonian matrices obtained from first-principles DFT calculations of nearly all crystal structures on the Materials Project. We demonstrate its generality in predicting electronic structures across the whole periodic table, including complex multi-elemental systems, solid-state electrolytes, Moiré twisted bilayer heterostructure, and metal-organic frameworks. Moreover, we utilize the universal model to conduct high-throughput calculations of electronic structures for crystals in GNoME datasets, identifying 3940 crystals with direct band gaps and 5109 crystals with flat bands. By offering a reliable efficient framework for computing electronic properties, this universal Hamiltonian model lays the groundwork for advancements in diverse fields, such as easily providing a huge data set of electronic structures and also making the materials design across the whole periodic table possible.
This paper corresponds to HamGNN v1 and the universal model weights released in 2024.
https://iopscience.iop.org/article/10.1088/0256-307X/41/7/077103
I came to this paper looking for a way to move beyond using a MLIP model's latent space as a feature vector to represent a material in a computational inexpensive way.