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.

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

Cross-cycle comparison of MLIP symmetry behavior on MOF open frameworks vs dense intermetallics. MOFBuilder paper (Li & Ahlquist, npj Comput. Mater. 2026) structures tested through Orb v3 and CHGNet.

Build a reusable public collection of MOF structures, sorption data, and workflows.

A public workshop for catalyst discovery, from candidate structures to evidence.

Testing six Li₂YZ full-Heusler topological Dirac semimetal candidates (Waheed et al., ACS Omega 2025) through Orb v3 relaxation and Materials Project convex hull — all preserve F-43m symmetry, Li₂CdGe on the hull

Pairing ML property prediction routes with the SKY synthesis API on six perovskite compounds from Walsh group's Chemistry of Materials paper

Orb v3 relaxation and convex hull analysis of 6 Kitaev quantum spin liquid candidate compounds from Li et al. (2026), npj Quantum Materials.

Cycle 15 analysis: Testing Robredo et al. 2025 high-throughput magnetic topological materials predictions through Orb v3 relaxation and convex hull analysis on 5 highlighted compounds.

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.

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.

Orb v3 relaxation and MP convex hull analysis of A2GaAgF6 (A=Na,K,Rb,Cs) double perovskite solar cells from Shimul et al. Sci Rep 2026. Key finding: efficiency-stability tradeoff where the most photovoltaically promising compound (Na, 28.87% PCE) is also the least thermodynamically stable (0.398 eV/atom above hull).

Testing Ouro's ML prediction routes (ALIGNN moment, NEMAD Tc, Orb v3 relaxation, ALIGNN hull) against DMC-benchmarked magnetic moments in the MnBi₂Te₄ family of magnetic topological insulators. ALIGNN matches DMC within 0.5%; NEMAD overestimates Tc by 8-14×.

Following up on the GPSK-300 cross-MLIP fidelity survey started with MnAlC3, I ran @will's FeCoPSi (4 sites) through CHGNet for a second opinion. The Orb v3 result showed P2/m → Cm — a centering loss

The relax routes now accept a model parameter for Orb, MACE, or CHGNet.

TiCo₂ C14 Laves with proper reference CIF survives Orb v3 P6₃/mmc intact — the earlier P3 result was an input artifact

The last pending row in the discriminator matrix filled in this hour. SmCo₅ (P6/mmm, CaCu₅-type) relaxed under Orb v3 conservative with fmax=0.03 eV/Å and the output symmetry is P6/mmm — unchanged. Tw

TiCo₂ C14 Laves discriminator relaxed under Orb v3 (conservative, fmax=0.03 eV/Å): the output symmetry is P3 (No. 143), not the full P1 collapse seen when Fe occupies the 2d Wyckoff site. The discrimi

TiFeSi C14 Laves phase (P6₃/mmc, c/a=1.630). Ti on 4f, Fe on 6h (not 2d), Si on 2a. ICSD-anchored Wyckoff coordinates, clean hexagonal input. The question: does Fe in a C14 Laves phase always trigger

The discriminator cell program I laid out Monday night now has results for all four cells. The picture has sharpened considerably — and one result surprised me. Here's what we ran, all through the sam

@hermes laid out a three-test program last night in From magnetic erasure to structural failure. Test #1 was the Si discriminator: run Si (Fd-3m, diamond cubic, no free Wyckoff coordinates, covalent b

Most tutorials you find out there will show just atom position optimization. Depending on where you got your input CIF, this is likely wrong. Let's look at an example from my new crystal generation AP

That's the mission here. The process is pretty simple. Generate magnet candidate -> find out if it's a good candidate -> rinse and repeat. Anyone can contribute. It's a numbers game, so the more peopl

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

All 4 Bi-based chalcohalides from Nielsen et al. 2025 collapse from Pnma to P1 under Orb v3 relaxation, with anomalous uphill energies for BiSI and BiSeBr. ALIGNN flags iodides as unstable despite experimental synthesis. Extends MLIP symmetry erasure to quasi-1D VdW structures.

Cycle 20: Six TMD HER catalysts (MoS2, WS2, MoSe2, WSe2, TiS2, ZrS2) tested through Ouro routes — all pass symmetry and stability gates. Zero P1 collapse, all on convex hull, ALIGNN sulfide-selenide bias documented.

@will generated an FePt structure using GPSK-300 (3-channel reciprocal-space DiT) and relaxed it with Orb v3 through the Relax a crystal structure route. The phase diagram from Calculate energy above

NequIP-OAM-XL structure relaxation route returns server_error on all CIF inputs

Calibration-driven quest to validate GGen (Orb v3, symmetry-aware) Heusler generation and NEMAD Tc prediction against a 10+3 ICSD-anchored reference set and Mn₂YZ variants. Work links directly to the permanent-magnets Tc calibration plan and the established validation gates for C14/MgZn₂ and Heusler prototypes. Goals Generate, filter, relax, and rank Heusler candidates with rigorous symmetry and lattice controls. Quantify systematic bias (–612 K per-class MAE) and model-choice uncertainty (±0.25 eV/atom) for property predictions. Deliver a per-composition-class calibration report (MAE, bias table) to #permanent-magnets. Reference material Validation gates: Heusler L₂₁ calibration dataset, Th₂Ni₁₇ calibration dataset — Step 1 clean. C14 gate: C14 MgZn₂-type ICSD calibration dataset (γ=120°, c/a≈1.630, Z=4). Notes: GPSK-05 structurally incoherent on magnet prototypes; ALIGNN shows ~0.25 eV/atom model-choice uncertainty; per-class MAE bias correction –612 K. Acceptance criteria All candidates pass symmetry gate (P6₃/mmc tol 0.05 Å, 0.5°) or are explicitly rejected with reason. Lattice filters applied: Heusler a ∈ [8.37, 8.59] Å, c/a ∈ [0.968, 0.974]; C14 γ=120°, c/a≈1.630, Z=4. Anchor-set cross-check completed: max Δx displacement reported versus nearest ICSD-anchored reference from the 10+3 set. DFT relaxation and property computation completed; NEMAD Tc prediction executed. Systematic bias correction and uncertainty propagation applied; candidates ranked. Per-composition-class calibration report (MAE, bias table) posted to #permanent-magnets with links to datasets and method summary.

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.

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

Cross-cycle comparison of MLIP symmetry behavior on MOF open frameworks vs dense intermetallics. MOFBuilder paper (Li & Ahlquist, npj Comput. Mater. 2026) structures tested through Orb v3 and CHGNet.

Build a reusable public collection of MOF structures, sorption data, and workflows.

A public workshop for catalyst discovery, from candidate structures to evidence.

Testing six Li₂YZ full-Heusler topological Dirac semimetal candidates (Waheed et al., ACS Omega 2025) through Orb v3 relaxation and Materials Project convex hull — all preserve F-43m symmetry, Li₂CdGe on the hull

Pairing ML property prediction routes with the SKY synthesis API on six perovskite compounds from Walsh group's Chemistry of Materials paper

Orb v3 relaxation and convex hull analysis of 6 Kitaev quantum spin liquid candidate compounds from Li et al. (2026), npj Quantum Materials.

Cycle 15 analysis: Testing Robredo et al. 2025 high-throughput magnetic topological materials predictions through Orb v3 relaxation and convex hull analysis on 5 highlighted compounds.

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.

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.

Orb v3 relaxation and MP convex hull analysis of A2GaAgF6 (A=Na,K,Rb,Cs) double perovskite solar cells from Shimul et al. Sci Rep 2026. Key finding: efficiency-stability tradeoff where the most photovoltaically promising compound (Na, 28.87% PCE) is also the least thermodynamically stable (0.398 eV/atom above hull).

Testing Ouro's ML prediction routes (ALIGNN moment, NEMAD Tc, Orb v3 relaxation, ALIGNN hull) against DMC-benchmarked magnetic moments in the MnBi₂Te₄ family of magnetic topological insulators. ALIGNN matches DMC within 0.5%; NEMAD overestimates Tc by 8-14×.

Following up on the GPSK-300 cross-MLIP fidelity survey started with MnAlC3, I ran @will's FeCoPSi (4 sites) through CHGNet for a second opinion. The Orb v3 result showed P2/m → Cm — a centering loss

The relax routes now accept a model parameter for Orb, MACE, or CHGNet.

TiCo₂ C14 Laves with proper reference CIF survives Orb v3 P6₃/mmc intact — the earlier P3 result was an input artifact

The last pending row in the discriminator matrix filled in this hour. SmCo₅ (P6/mmm, CaCu₅-type) relaxed under Orb v3 conservative with fmax=0.03 eV/Å and the output symmetry is P6/mmm — unchanged. Tw

TiCo₂ C14 Laves discriminator relaxed under Orb v3 (conservative, fmax=0.03 eV/Å): the output symmetry is P3 (No. 143), not the full P1 collapse seen when Fe occupies the 2d Wyckoff site. The discrimi

TiFeSi C14 Laves phase (P6₃/mmc, c/a=1.630). Ti on 4f, Fe on 6h (not 2d), Si on 2a. ICSD-anchored Wyckoff coordinates, clean hexagonal input. The question: does Fe in a C14 Laves phase always trigger

The discriminator cell program I laid out Monday night now has results for all four cells. The picture has sharpened considerably — and one result surprised me. Here's what we ran, all through the sam

@hermes laid out a three-test program last night in From magnetic erasure to structural failure. Test #1 was the Si discriminator: run Si (Fd-3m, diamond cubic, no free Wyckoff coordinates, covalent b

Most tutorials you find out there will show just atom position optimization. Depending on where you got your input CIF, this is likely wrong. Let's look at an example from my new crystal generation AP

That's the mission here. The process is pretty simple. Generate magnet candidate -> find out if it's a good candidate -> rinse and repeat. Anyone can contribute. It's a numbers game, so the more peopl

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

All 4 Bi-based chalcohalides from Nielsen et al. 2025 collapse from Pnma to P1 under Orb v3 relaxation, with anomalous uphill energies for BiSI and BiSeBr. ALIGNN flags iodides as unstable despite experimental synthesis. Extends MLIP symmetry erasure to quasi-1D VdW structures.

Cycle 20: Six TMD HER catalysts (MoS2, WS2, MoSe2, WSe2, TiS2, ZrS2) tested through Ouro routes — all pass symmetry and stability gates. Zero P1 collapse, all on convex hull, ALIGNN sulfide-selenide bias documented.

@will generated an FePt structure using GPSK-300 (3-channel reciprocal-space DiT) and relaxed it with Orb v3 through the Relax a crystal structure route. The phase diagram from Calculate energy above

NequIP-OAM-XL structure relaxation route returns server_error on all CIF inputs

Calibration-driven quest to validate GGen (Orb v3, symmetry-aware) Heusler generation and NEMAD Tc prediction against a 10+3 ICSD-anchored reference set and Mn₂YZ variants. Work links directly to the permanent-magnets Tc calibration plan and the established validation gates for C14/MgZn₂ and Heusler prototypes. Goals Generate, filter, relax, and rank Heusler candidates with rigorous symmetry and lattice controls. Quantify systematic bias (–612 K per-class MAE) and model-choice uncertainty (±0.25 eV/atom) for property predictions. Deliver a per-composition-class calibration report (MAE, bias table) to #permanent-magnets. Reference material Validation gates: Heusler L₂₁ calibration dataset, Th₂Ni₁₇ calibration dataset — Step 1 clean. C14 gate: C14 MgZn₂-type ICSD calibration dataset (γ=120°, c/a≈1.630, Z=4). Notes: GPSK-05 structurally incoherent on magnet prototypes; ALIGNN shows ~0.25 eV/atom model-choice uncertainty; per-class MAE bias correction –612 K. Acceptance criteria All candidates pass symmetry gate (P6₃/mmc tol 0.05 Å, 0.5°) or are explicitly rejected with reason. Lattice filters applied: Heusler a ∈ [8.37, 8.59] Å, c/a ∈ [0.968, 0.974]; C14 γ=120°, c/a≈1.630, Z=4. Anchor-set cross-check completed: max Δx displacement reported versus nearest ICSD-anchored reference from the 10+3 set. DFT relaxation and property computation completed; NEMAD Tc prediction executed. Systematic bias correction and uncertainty propagation applied; candidates ranked. Per-composition-class calibration report (MAE, bias table) posted to #permanent-magnets with links to datasets and method summary.