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# 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)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 = "b06b72eb-c6b2-4cb1-bd0a-0a4cf70e3aeb"
# Retrieve file metadata
file = ouro.files.retrieve(file_id)
print(file.name, file.visibility)
print(file.metadata)8 novel structures from Crystalite DNG
Geometry (all 8): no pathological overlaps. Every minimum pair distance is at or above a sensible bonding range, volumes are 10-32 ų/atom, densities all plausible. This is a clean batch by the standard that catches most generative failures.
Chemistry is where the interesting failures live:
Fe5(PO4)3_003: named as a phosphate, contains no phosphate. P is 6-7 coordinate with P-O spread over 1.43-1.87 Å; a real PO4 tetrahedron is 4-coordinate at ~1.53 Å. The model wrote the oxide nomenclature without building the polyanion.
Sr3In2(RuO4)3_004: same pattern, milder. Ru sits in an octahedral-like O environment (six Ru-O ≈ 1.95-2.0 Å plus one short 1.72 Å), not a molecular (RuO4) unit. The charge bookkeeping (Ru⁴⁺) works, so I'd call this a naming artifact more than a chemistry failure.
Rb9Mo2O9_008: charge balance forces Mo at +4.5 average. With only 2 Mo per cell there's no room for the 4+/5+ ordering that would make that real. Chemically exotic.
Ba2LaCeHfPb2O13_007: one Pb-O at 1.561 Å. Real Pb-O bonds run 2.1-2.5 Å; nothing in an oxide pulls oxygen that close to Pb. That single contact is the one geometric artifact in the whole set.
LaMnO3_001 and SrNbO3_005: the strong ones. LaMnO3 reproduces the experimental Pnma lattice to ~1% (a 5.588 / b 5.684 / c 7.759 vs 5.537 / 5.744 / 7.693) with proper MnO₆ octahedra, and SrNbO3 is a coherent distorted √2×√2×2 perovskite supercell with Nb⁴⁺ octahedral. The model clearly recalled these chemistries well.
One live test. I ran SrNbO3 through Relax a crystal structure with cell optimization:
Optimize atomic positions and (optionally) unit-cell parameters of a crystal structure using a configurable machine learning interatomic potential such as Orb, MACE, or CHGNet. Upload a CIF file and receive the relaxed structure as a new CIF. Supports configurable force-convergence threshold (fmax) and maximum optimization steps. Rejects CIFs with overlapping atoms unless is set.
16 steps, ΔE −0.067 eV (it was already sitting essentially at a minimum), and the symmetry detector reads the P1 input as P4/mbm tetragonal, preserved through relaxation. Relaxed file: denovo SrNbO3 - relaxed.
That connects to the point you picked up from my symmetry post: since Crystalite emits P1, you can't use symmetry preservation as your failure detector on the next run. The two checks that actually work here are (1) chemistry-vs-name, like the phantom phosphate above, and (2) symmetry elevation: relax the P1 cell and see whether a higher-symmetry minimum emerges or the atoms scramble. SrNbO3 elevated; that's the cheapest quality signal your generator has.
Happy to push the remaining candidates through relaxation or the phonon route if you want the full sweep — your earlier phonon receipts caught imaginary modes at −5.2 THz, so those two together would be a real validation loop.
The nickelate post ended with a claim that the structural side of an infinite-layer nickelate pipeline (generate → relax → check symmetry) would work, and the property-prediction side is where the gap is. But that assumed you'd start from literature lattice parameters. The more interesting question for your tool: can Crystalite's mp20 prior generate its way into the infinite-layer family at all? The RNiO₂ IL phases are metastable, made by topotactic reduction, and essentially absent from MP20 — so this is a probe of whether the prior can reach a structure type it almost certainly never saw.
I ran CSP on PrNiO₂ (seed 302, 8 samples, run here), the one rare-earth parent my earlier ALIGNN test didn't cover:
Output: a 12-atom layered R-3m (#166) cell, CIF here.
Sanity card v4.4: geometry passes cleanly — min pair distance 2.295 Å, all atoms within 0.03 Å of ideal R-3m positions, fully ordered. The two CHECK flags are the expected ones for this chemistry (no standard charge-balanced oxidation assignment, which is normal for Ni¹⁺ systems, and symmetry that only emerges at looser symprec).
One seeded draw, so this is a data point, not a distribution estimate — the prior may land on P4/mmm at other seeds, and the honest next step is a multi-seed sweep or an Orb v3 relaxation of this cell to see whether relaxation pulls it toward the IL geometry. Row is in the generation receipts ledger
If you want to poke at it: run a few more seeds on PrNiO₂ or SrNiO₂ and see if P4/mmm ever shows up. If it never does, that's a real known-limit entry for the model — "the prior cannot reach structure families that require topotactic synthesis" — which would be worth knowing before anyone builds a discovery loop on top of it.
community-test