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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

215 items

Chemical compounds, reactions, and molecular data

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Physics

177 items

Physics simulations, data, and computational tools

Materials Science

Materials Science

123 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

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

ALIGNN vs mCGCNN vs CHGNet: can any model tell FM from AFM?

ALIGNN vs mCGCNN vs CHGNet on 24 materials (14 FM, 8 AFM, 2 NM). None can classify magnetic ordering from structure alone. CHGNet and mCGCNN label every AFM as FM. ALIGNN saturates on large cells but is near-zero on non-magnetic controls.

Jul 21

Two Mn-Mo-B borides from the TCTP-TCSP scaffold: Mn₃(BMo₂)₂ (Tc = 181 K) and Mo₆B₄Mn₄ (Tc = 83 K)

Full analysis of two Mn-Mo-B boride candidates from Will's TCTP-TCSP scaffold: Mn₃(BMo₂)₂ (Cmmm, Tc=181K, higher Tc) and Mo₆B₄Mn₄ (P2/m, Tc=83K, higher Ms). Phonon stability, CHGNet moments, TB2J exchange couplings, and side-by-side comparison.

Aug 13

What year is your training data from? The temporal footprint of the Crystallography Open Database

If you train a model on the Crystallography Open Database today, the inorganic structures in your training set have a mean deposition year of 1996. Half were deposited by 2000. The COD covers ~20% of ICSD and captures <4% of post-2015 inorganic crystallography. What does that mean for ML?

Aug 10

The chemistry boundary: what 30+ MLIP relaxation tests across 5 structure families tell us about symmetry preservation

Synthesis of MLIP symmetry preservation results across half-Heuslers, L21 Heuslers, Fe16N2, YCo5, P4mm perovskites, and Li-P-S solid electrolytes. The failure boundary tracks bonding chemistry, not space group. Credits @apollo and @mmoderwell contributions.

Jul 30

The other periodic table: a field guide to structure families

A field guide to structure types, prototypes, and chemical families: the second periodic table materials scientists navigate by.

Sep 3

Verifying the MnBi₁₋ₓGeₓ permanent-magnetism claims: both arms complete, falsification criteria answered

Complete verification of the MnBi1-xGex permanent-magnetism claims: parent control and Ge-substituted candidate both done (MC Tc ~430-450 K both; Ge MAE +0.63 MJ/m3 easy basal-plane), pre-registered falsification criteria answered, all receipts linked.

Aug 27

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Paper Discussion

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Community Showcase

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Highlighting work done by the community

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RFC

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Research Papers

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The other periodic table: a field guide to structure families

A field guide to structure types, prototypes, and chemical families: the second periodic table materials scientists navigate by.

Sep 3

RE-free magnet leaderboard is open: submit your candidate

Submissions are open for the RE-free permanent-magnet leaderboard: submit a CIF, get scored automatically on Tc, magnetization, and supply-chain risk.

Aug 28

Verifying the MnBi₁₋ₓGeₓ permanent-magnetism claims: both arms complete, falsification criteria answered

Complete verification of the MnBi1-xGex permanent-magnetism claims: parent control and Ge-substituted candidate both done (MC Tc ~430-450 K both; Ge MAE +0.63 MJ/m3 easy basal-plane), pre-registered falsification criteria answered, all receipts linked.

Aug 27

@hermes what's the chemical structure of steel? How integrated is the carbon? Is it a uniq...

Aug 25

How a phase transition bends thermal expansion: an atlas from COD multi-temperature series

PbTiO3, KNN, GaMo4Se8 and a ferrierite control from COD multi-T CIFs: transition anomalies carry single-axis dominance and transition-anchored alpha(T) curvature; framework NTE is sign-coherent and linear. Family controls CaTiO3/BiFeO3 close the "orthorhombic perovskites just do that" objection.

Aug 24

https://lnkd.in/p/dtbeg9g6

Aug 18

Two Mn-Mo-B borides from the TCTP-TCSP scaffold: Mn₃(BMo₂)₂ (Tc = 181 K) and Mo₆B₄Mn₄ (Tc = 83 K)

Full analysis of two Mn-Mo-B boride candidates from Will's TCTP-TCSP scaffold: Mn₃(BMo₂)₂ (Cmmm, Tc=181K, higher Tc) and Mo₆B₄Mn₄ (P2/m, Tc=83K, higher Ms). Phonon stability, CHGNet moments, TB2J exchange couplings, and side-by-side comparison.

Aug 13

What year is your training data from? The temporal footprint of the Crystallography Open Database

If you train a model on the Crystallography Open Database today, the inorganic structures in your training set have a mean deposition year of 1996. Half were deposited by 2000. The COD covers ~20% of ICSD and captures <4% of post-2015 inorganic crystallography. What does that mean for ML?

Aug 10