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Predict moments

Estimate local moments, then evaluate energy, forces, and stress at that configuration. Defaults to true when no moments are given.

Magnetic moments

Collinear moment for each atom, in μB, in CIF site order. When omitted, moments are predicted from a ferromagnetic seed.

Non-collinear moments

One [mx, my, mz] vector per atom, in μB. Evaluated directly; moment prediction is collinear only.

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Predict spin-dependent energy, forces, and stress · Routes on Ouro

Input

File*

Ouro will include this asset when running the route.

Predict moments

Estimate local moments, then evaluate energy, forces, and stress at that configuration. Defaults to true when no moments are given.

Magnetic moments

Collinear moment for each atom, in μB, in CIF site order. When omitted, moments are predicted from a ferromagnetic seed.

Non-collinear moments

One [mx, my, mz] vector per atom, in μB. Evaluated directly; moment prediction is collinear only.

Output

Overview

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Prophet

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·v1.0.0

Paperkairosmaterials.com/papers/Prophet.pdf Repositorygithub.com/kairosmaterial/prophet Sourcehuggingface.co/kairosmaterial/prophet

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Prophet gets the magnetic order right on six experimental materials
A collinear screen with Prophet-Spin ranks Fe, Co, Ni, NiO, MnO, and Cr correctly. Moments are within about 12% of experiment, except chromium.

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Prophet-Spin evaluation. Provide collinear or non-collinear moments to score that magnetic state, or omit them to predict local moments from a ferromagnetic seed and score the result.

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Prophet

Sep 22

Predict spin-dependent energy, forces, and stress

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2views

Attribution

·v1.0.0

Paperkairosmaterials.com/papers/Prophet.pdf Repositorygithub.com/kairosmaterial/prophet Sourcehuggingface.co/kairosmaterial/prophet

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0 callsView history

Activity over timeSuccess

MIT license

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Prophet gets the magnetic order right on six experimental materials
A collinear screen with Prophet-Spin ranks Fe, Co, Ni, NiO, MnO, and Cr correctly. Moments are within about 12% of experiment, except chromium.

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Predict spin-dependent energy, forces, and stress

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