10mo
Python SDK requires an API key. Create one in Settings → API Keys, then set OURO_API_KEY.
python
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 = "e26858a5-e3d5-46fa-8095-63ffe6e74b75"
# Retrieve file metadata and signed URL
f = ouro.files.retrieve(file_id)
print(f.name, f.visibility)
data = f.read_data() # fetches signed URL
print(data.url)CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling
Here we present the Crystal Hamiltonian Graph Neural Network (CHGNet), a graph neural network-based machine-learning interatomic potential (MLIP) that models the universal potential energy surface. CHGNet is pretrained on the energies, forces, stresses and magnetic moments from the Materials Project Trajectory Dataset, which consists of over 10 years of density functional theory calculations of more than 1.5 million inorganic structures.
https://www.nature.com/articles/s42256-023-00716-3
MLIP Models and Frameworks
posthttps://github.com/mir-group/nequip
10mo
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