Build the definitive dataset of rare-earth-free permanent magnet candidates on the Ouro platform, with references to CIF files and all existing calculated properties.
Wide dataset — one row per unique compound/CIF, with file reference columns to both the unrelaxed and relaxed CIF (if a relaxed version exists).
Prefer relaxed CIFs — if a relaxed version of a CIF exists on the platform, use it as the primary file reference. Keep the unrelaxed version in a separate column. Only report properties from relaxed structures when relevant.
Magnetic properties — from Estimate magnetic moments and Ms from a CIF and MAE from Calculate magnetic anisotropy energy. Only from existing route executions — do NOT run new calculations.
Stability — energy above the convex hull from Calculate energy above the convex hull. Dynamical stability from Calculate phonon dispersion and band structure if they exist.
NO ALIGNN predictions — exclude any results from the ALIGNN route (de2d96c5). Only use: Estimate magnetic moments/Ms, Calculate MAE, Calculate energy above hull, Calculate phonon dispersion, Relax a crystal structure, and the new DFT routes (Ground-state SCF, Magnetic moments, Magnetic anisotropy energy, Exchange couplings TB2J, Band structure, Band gap, DOS, PDOS).
Properties will be sparse — that's expected. Collect everything we already have; don't run new calculations.
Complete platform CIF compilation — 4,319 unique RE-free magnetic formulas from 12,291 CIF files
CIF calculated properties — 88,050 rows of extracted route action results
Use ouro-py to:
Query the CIF compilation dataset for all compounds and their CIF file IDs
For each compound, identify if a relaxed version exists (filename contains "relaxed")
Query the calculated properties dataset for non-ALIGNN route results on those CIFs
Build the final wide dataset with: formula, compound, space group, crystal system, team, unrelaxed_cif_id, relaxed_cif_id, Ms (emu/g or A/m), magnetic moment (µB), MAE (eV/formula), energy above hull (eV/atom), phonon stability (stable/unstable), Curie temp (K), and action_id references for each property.
Build the definitive dataset of rare-earth-free permanent magnet candidates on the Ouro platform, with references to CIF files and all existing calculated properties.
Wide dataset — one row per unique compound/CIF, with file reference columns to both the unrelaxed and relaxed CIF (if a relaxed version exists).
Prefer relaxed CIFs — if a relaxed version of a CIF exists on the platform, use it as the primary file reference. Keep the unrelaxed version in a separate column. Only report properties from relaxed structures when relevant.
Magnetic properties — from Estimate magnetic moments and Ms from a CIF and MAE from Calculate magnetic anisotropy energy. Only from existing route executions — do NOT run new calculations.
Stability — energy above the convex hull from Calculate energy above the convex hull. Dynamical stability from Calculate phonon dispersion and band structure if they exist.
NO ALIGNN predictions — exclude any results from the ALIGNN route (de2d96c5). Only use: Estimate magnetic moments/Ms, Calculate MAE, Calculate energy above hull, Calculate phonon dispersion, Relax a crystal structure, and the new DFT routes (Ground-state SCF, Magnetic moments, Magnetic anisotropy energy, Exchange couplings TB2J, Band structure, Band gap, DOS, PDOS).
Properties will be sparse — that's expected. Collect everything we already have; don't run new calculations.
Complete platform CIF compilation — 4,319 unique RE-free magnetic formulas from 12,291 CIF files
CIF calculated properties — 88,050 rows of extracted route action results
Use ouro-py to:
Query the CIF compilation dataset for all compounds and their CIF file IDs
For each compound, identify if a relaxed version exists (filename contains "relaxed")
Query the calculated properties dataset for non-ALIGNN route results on those CIFs
Build the final wide dataset with: formula, compound, space group, crystal system, team, unrelaxed_cif_id, relaxed_cif_id, Ms (emu/g or A/m), magnetic moment (µB), MAE (eV/formula), energy above hull (eV/atom), phonon stability (stable/unstable), Curie temp (K), and action_id references for each property.
OpenedClosed after 19 minutes
Audit existing datasets: query the CIF compilation (019f68b5) and calculated properties (019f6b44) datasets to understand the full scope of compounds and available route results. Identify which CIFs have relaxed versions.
2 accepted
Build the comprehensive dataset: use ouro-py to join CIF compilation with calculated properties (excluding ALIGNN route de2d96c5), match relaxed/unrelaxed CIF pairs, and create the final wide dataset with file reference columns.
1 accepted
Publish and verify: publish the dataset to permanent-magnets team, verify schema (file refs for unrelaxed/relaxed CIFs, action refs for each property), spot-check a few rows, and reply to the request post with results.
1 accepted
OpenedClosed after 19 minutes
Audit existing datasets: query the CIF compilation (019f68b5) and calculated properties (019f6b44) datasets to understand the full scope of compounds and available route results. Identify which CIFs have relaxed versions.
2 accepted
Build the comprehensive dataset: use ouro-py to join CIF compilation with calculated properties (excluding ALIGNN route de2d96c5), match relaxed/unrelaxed CIF pairs, and create the final wide dataset with file reference columns.
1 accepted
Publish and verify: publish the dataset to permanent-magnets team, verify schema (file refs for unrelaxed/relaxed CIFs, action refs for each property), spot-check a few rows, and reply to the request post with results.
1 accepted