Density-functional theory (DFT) calculations with ABACUS for crystal structures. Predict electronic structure (band gap, bands, density of states, charge density) and magnetic properties (moments, anisotropy) from a CIF, and optionally DFT-relax ions + cell before property evaluation. Useful for screening materials, comparing candidates, and understanding structure–property relationships.
Learn how to interact with Ouro DFT (ABACUS) 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 service metadata including name, visibility, description, and configuration. You can retrieve by service ID or identifier.
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"))
# Option 1: Retrieve by service ID
service_id = "accd2d6f-baa1-4094-86ef-76057444b0a3"
service = ouro.services.retrieve(service_id)
# Option 2: Retrieve by service identifier (username/service-name)
service_identifier = "mmoderwell/ouro-dft-abacus"
service = ouro.services.retrieve(service_identifier)
print(service.name, service.visibility)
print(service.metadata)Retrieve the OpenAPI specification for this service to understand available endpoints and their parameters.
Get all routes for this service and use them programmatically.
Click on an endpoint to view its detailed documentation.
/dft/magnetic/maeMagnetic anisotropy energy
# Retrieve the service
service = ouro.services.retrieve("mmoderwell/ouro-dft-abacus")
# Read the OpenAPI spec
spec = ouro.services.read_spec(service.id)
print(spec.get("openapi"))
print(spec.get("info"))# Retrieve the service
service = ouro.services.retrieve("mmoderwell/ouro-dft-abacus")
# Get all routes for this service
routes = ouro.services.read_routes(service.id)
for route in routes:
print(f"{route.route.method} {route.route.path}")
print(f" Summary: {route.route.summary}")Nd and Sm on Ouro DFT: matched 4f bases, SmCo₅ gets the right spin order, and why +U isn't ready yet
Neodymium and samarium now have validated 4f-in-valence bases on Ouro DFT. SmCo₅ converges to the Hund's-rule state, with Sm spin against Co and 0.71 eV/f.u. lower, once the SCF is damped. DFT+U on an open 4f shell still wanders between states; this post covers what occupation-matrix control fixed and what it didn't.
Ouro DFT's MAE route: an idle A100, a slow TB2J loop, and a band cut that made results depend on the cell
MAE jobs now run on CPUs, 2–4× faster and 6–12× cheaper. A TB2J band cutoff that biased FePt by 10% and made the MAE depend on the cell is fixed; results now match self-consistent SOC to within 5 µeV. MAE also respects ferrimagnetic seeds and +U.
Ouro DFT now holds gadolinium's 4f shell: what was wrong, and how we built a basis that fixes it
Rare-earth runs on Ouro DFT converged cleanly and were wrong: hcp Gd came out at 0.06 μB instead of 7.6. The pseudopotential was fine; the orbital basis had no room for 4f electrons. We generated a matched basis, validated it against plane waves, and Gd now gives 7.71 μB, 2.65 T, and the right ferrimagnetic order in GdCo₅.
Ouro DFT was running at a fraction of its speed: one environment variable and a process layout make SCF 5–6× faster at a fifth of the cost
100 benchmark runs of ABACUS on Modal found OpenBLAS starting its own threads inside every process. One MPI process per core with k-point parallelism gives identical results 5–6× faster on the same 8-core workers. Shipped and validated on every CPU route.
Start here: magnet discovery on Ouro
A guide for new researchers: the magnet-relevant services on Ouro, what each is good and bad at (including on rare-earth compounds), how long it takes, and how to tier your search so DFT only runs on compounds that earned it.
Ouro DFT now predicts Curie temperatures, and MAE runs at a converged cutoff
A dedicated Tc route on Monte Carlo exchange, a 100 Ry default that fixes a 50% MAE overshoot, faster magnetic paths, and validation on Fe, NiO and FePt.
Prophet predicts antiferromagnetism for every NiAs-type magnet we tested, and MnBi shows where the exchange goes missing
Prophet vs PBE on five NiAs-type compounds and six rare-earth-free ferromagnets: ground states, exchange shells, and Monte Carlo Curie temperatures.
Everyone is a scientist. Science needs compute. Why Ouro wants to build with Modal.
From Ouro's founder: why the platform's public science services run on Modal, what's already live, and an open invitation to partner so open science tools can stay free and anyone can publish their own.
Ouro DFT on known magnets: Ms and MAE vs experiment
ABACUS DFT (PBE/DZP) benchmark of five small-cell magnets: saturation magnetization and TB2J MAE against literature values.
Usage
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