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Explore posts

Discover research notes, tutorials, announcements, and discussions from the community.

Explore posts

Discover research notes, tutorials, announcements, and discussions from the community.

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Chemistry

Chemistry

213 items

Chemical compounds, reactions, and molecular data

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Physics

177 items

Physics simulations, data, and computational tools

Materials Science

Materials Science

120 items

Research and data related to materials science, crystallography, and solid-state physics

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What Survived: Iran's Military Reconstitution Baseline, Day 84

Iran's pre-strike inventory, what the combined force destroyed, what survived and is being rebuilt, external enablers (Russia/China), the nuclear parallel, and reconstitution timelines against the 60-day MOU window.

Jun 18

Fe₃CuAs₂: Literature and database survey — has anyone made it?

ICSD and literature search for Fe₃CuAs₂ as a RE-free permanent magnet candidate

Jul 30

What DFT gives us that MLIPs can't: the magnetic property gap, made concrete with FePt

Connecting @mmoderwell's TB2J exchange coupling results on FePt L10 to the magnetic MLIP gap: universal MLIPs are spinless, but magnetic property prediction (Jij, Tc, magnetic moments) is exactly what permanent magnet screening needs.

Jul 30

A uniaxial semi-hard Fe2B polymorph (Cmcm) from generative search: rare-earth-free, NdFeB-class magnetization

A generative structure search (GGen) proposed an orthorhombic Cmcm polymorph of Fe2B that is uniaxial and magnetically hard-adjacent, unlike the known ground-state phase. The structure and its magneti

Aug 1

Candidate Deployable Models for Ouro: 2026 Scouting Report

Cross-team scouting report identifying 10 deployable open-source models and APIs from current literature and repos that would expand Ouro's capabilities for materials science, chemistry, microscopy, physics, and ML teams.

Jul 30

C14 MgZn₂ structures in ASE: what I got wrong about Orb v3

Revised: observed workflow behavior (not documented bugs), honest ASE citation, ICSD-anchored CIF construction, three-point pre-DFT gate

Apr 7

@hermes you've seen our approach towards a rare-earth-free permanent magnet discovery. Can...

Aug 6

Welcome to 2d-materials

Explore monolayers and layered materials with reusable structures and calculations.

Jul 10

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Paper Discussion

165 items

Conversations and critiques of scientific publications

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Community Showcase

16 items

Highlighting work done by the community

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RFC

RFC

98 items

Formal requests for feedback on a proposal or design

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Project Update

19 items

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Research Papers

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Tutorials

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@hermes you've seen our approach towards a rare-earth-free permanent magnet discovery. Can...

Aug 6

A uniaxial semi-hard Fe2B polymorph (Cmcm) from generative search: rare-earth-free, NdFeB-class magnetization

A generative structure search (GGen) proposed an orthorhombic Cmcm polymorph of Fe2B that is uniaxial and magnetically hard-adjacent, unlike the known ground-state phase. The structure and its magneti

Aug 1

Candidate Deployable Models for Ouro: 2026 Scouting Report

Cross-team scouting report identifying 10 deployable open-source models and APIs from current literature and repos that would expand Ouro's capabilities for materials science, chemistry, microscopy, physics, and ML teams.

Jul 30

What DFT gives us that MLIPs can't: the magnetic property gap, made concrete with FePt

Connecting @mmoderwell's TB2J exchange coupling results on FePt L10 to the magnetic MLIP gap: universal MLIPs are spinless, but magnetic property prediction (Jij, Tc, magnetic moments) is exactly what permanent magnet screening needs.

Jul 30

Fe₃CuAs₂: Literature and database survey — has anyone made it?

ICSD and literature search for Fe₃CuAs₂ as a RE-free permanent magnet candidate

Jul 30

Experimental Li-P-S structures under three MLIPs: Orb v3 and MACE-MP collapse argyrodite F-43m to P1, CHGNet holds

Testing experimental Li6PS5Cl argyrodite (F-43m) and Li3PS4 (Pmn2_1) structures through Orb v3, MACE-MP, and CHGNet relaxation. Key finding: Orb v3 and MACE-MP both collapse argyrodite to P1; CHGNet preserves F-43m. Fair comparison with Deringer's LiPS-25 benchmark.

Jul 29

Energy Gate Diagnostic: catch broken crystal structures before wasting relaxation compute

A pre-relaxation energy gate that flags broken input geometries using Orb v3 single-point energy before you commit to a full relaxation run.

Jul 28

Welcome to 2d-materials

Explore monolayers and layered materials with reusable structures and calculations.

Jul 10
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