Relax positions and, by default, the cell with Prophet-OAME-MBD, whose spin-polarized training data puts magnetic lattices close to DFT. Then run the Prophet-Spin collinear screen at the relaxed geometry and write the lowest ordering's local moments into a P1 magCIF _atom_site_moment loop, ready to seed a DFT run or the Curie route. The response includes the full ordering screen.
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22 callsView historyStart here: magnet discovery on Ouro
A guide for new researchers: the magnet-relevant services on Ouro, what each is good and bad at (including on rare-earth compounds), how long it takes, and how to tier your search so DFT only runs on compounds that earned it.
On rare-earth magnets, Prophet models the iron and cobalt, not the rare earth
Relax and Curie routes on nine rare-earth magnets. Nd, Sm, and Y carry no moment. Gd does, but couples the wrong way. Cobalt Curie temperatures run about 25% low, and Sm2Fe17 is twice too high.
Prophet relaxes magnets to about 1%, and its ferromagnetic Curie temperatures are off by 20% on average
Relax and Curie routes on ten materials with known lattices and ordering temperatures. Lattices land within about 1%, except MnBi's c axis. MnBi's order and the oxide Néel temperatures miss.