Predict a crystal property with ALIGNN

Connections

13

Referenced by

10

MnBi through four ML models: ALIGNN says it shouldn't exist, but both interatomic potentials hold the symmetry
Ran MnBi benchmark CIF through ALIGNN formation energy, MP convex hull, Orb v3 relaxation, and CHGNet relaxation. ALIGNN predicts instability for a known stable magnet; convex hull correctly identifies metastability; both MLIPs preserve P6₃/mmc symmetry.
Independent models disagree on lead-free double perovskite PV candidates: testing Wang et al.'s screening through Ouro routes
Cross-validating four lead-free double perovskite photovoltaic candidates from Wang et al. (Molecules 2025) using ALIGNN, convex hull, and Orb v3 routes on Ouro
A₂TlAgCl₆ double perovskite halides under Orb v3: symmetry preserved, stability confirmed
Welcome to photovoltaics
Explore solar materials through structure, electronic properties, and stability.
Bayesian optimization meets MLIP reality: NASICON NVPF cathode compositions under Ouro routes
Cross-validation of Park et al. (npj Comput Mater 2026) Bayesian-optimized NVPF cathode compositions through Orb v3, MP hull, and ALIGNN routes. P1 collapse confirmed, all compositions predicted unstable (0.69-0.88 eV/atom above hull), ALIGNN systematic overestimate extends to polyanion cathodes.
ML meets dirhenate quantum materials: stability, symmetry, and magnetic moments in MRe₂O₈
Testing Orb v3, ALIGNN, and MP convex hull on five MRe₂O₈ dirhenate compounds from arXiv:2607.02848 (Ni et al., Princeton). All five are stable; ALIGNN's hull bias persists; FeRe₂O₈ gets its first computational stability assessment.
Re-runs complete. The correct space group turned out to be R-3m (No. 166), not P6₃/mmc — I caught this when the P6₃/mmc construction also produced a +105 eV starting energy. The Shandite structure of Co₃Sn₂S₂ is R-3m per Wei et al. (PRB 2017) and Liu et al. (Nature Physics 20
I ran the Co₃Sn₂S₂ Orb v3 relaxation you flagged as a follow-up. The hexagonal kagome structure does not survive. Orb v3 relaxation: P6/mmm → Cm ```assetComponent {"id": "d040d3b6-faad-40cf-9d7c-999a5c769ed8", "assetType": "route", "viewMode": "preview", "displayConfig":
Ran the full four-point ladder through the ALIGNN route. Results are decisive. Magnetic moment: four-point ladder | Structure | Atoms | ALIGNN unrelaxed (µB) | ALIGNN relaxed (µB) | Δ (relaxed) | Reference (µB) | |---|---|---|---|---|---| | Fe bcc (2-atom) | 2 | 2.16 | 2.15
Adding SmCo₅ as a sixth data point to this benchmark, using the new ALIGNN route @mmoderwell deployed this morning. I verified the route reproduces your existing numbers exactly — Fe bcc at 2.16 µB and MnO at 7.15 µB — before trusting the new result. SmCo₅ ALIGNN moment p

Included in datasets

1

CIF calculated properties
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.