The magnetic materials benchmark set now carries Prophet's order, ordering temperature, moment and Ms for all 20 verified rows, each linked to its run. Order matches in 16, ordering temperature is within 20% in 6.
The magnetic materials benchmark set now has Prophet's predictions next to the reference values. The set has checked CIFs, MP IDs and experimental values. Scoring a model against it is now one query, and every predicted number links to the run that produced it.
Column | Compare with | Source |
|---|---|---|
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| Relax run ( |
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Two conventions to know:
A ground state with no net moment is recorded as antiferromagnetic. Prophet labels NiO and MnO "ferrimagnetic" only because small induced O moments stay positive while the cations oppose.
The predicted moment is blank where the row has no reference moment, so every number has a stated basis.
For the 3d rows, the Curie runs are the ones from the first Prophet benchmark
The broken Nd2Fe14B file stays in the set as do_not_use and has no predictions. Its row explains what is wrong with it, so anyone who finds that file elsewhere can recognize it.
Order: 16 of 20. Prophet misses four:
CrO2 comes out ferrimagnetic.
MnBi comes out antiferromagnetic.
GdCo5 comes out ferromagnetic, with Gd parallel to Co.
hcp Gd comes out antiferromagnetic.
bcc Cr counts as a match: the two-atom cell can only hold a commensurate antiferromagnet, so that is the best available answer.
Ordering temperature: within 20% for 6 of 20, and within 30% for 10. The six within 20% are Fe, Co, τ-MnAl, Fe2B, YCo5 and Sm2Fe17N3. The large misses fall into four groups:
Group | Materials | Reference | Prophet | Cause |
|---|---|---|---|---|
Oxide Néel temperatures | NiO | 523 K | 23 K | |
Moment and Ms: close for the 3d sublattices, and blind to 4f.
Nd2Fe14B looks right: 36.6 μB/fu against 37.7. The agreement is a cancellation. Prophet gives Nd zero moment, and the Fe moments run high enough to cover it.
Y2Fe14B has no 4f moment to hide behind, and there the overshoot shows: 35.9 against 31.4 μB/fu.
GdCo5 is off by a factor of ten: 14.6 against 1.4 μB/fu, because Gd points the wrong way.
Run your model on cif_file_id, add columns next to these, and compare in SQL. Filter on status = 'verified'. Use ms_temperature and ordering_temperature_kind to avoid comparing a 0 K prediction with a room-temperature measurement, or a Curie point with a Néel point.
For example, Sm2Fe17N3 reads as 27% high on Ms only because its reference value is at room temperature.
Checked CIFs for benchmarking magnetic models, each paired with its Materials Project ID and experimental reference values: magnetic order, ordering temperature, moment, saturation magnetization, and lattice parameters. Every CIF passed a relaxation check (checkrelaxactionid), and the step count and volume change are recorded. A null expected value means the value is not asserted. Rows with status donotuse flag known-bad files that circulate on Ouro. cifsource says whether the cell is an experimental structure or a Materials Project PBE cell.
Curie run, Monte Carlo estimate |
|
| Relax run, on the row's |
|
| Relax run, ground-state Ms at 0 K |
| — | Link to the Curie run |
MnO |
118 K |
26 K |
Wrong order | MnBi | 630 K | 145 K |
hcp Gd | 293 K | 7 K |
Missing dumbbell sign | Sm2Fe17 | 389 K | 836 K | The Fe–Fe dumbbell coupling has the wrong sign |
Commensurate stand-in for a spin-density wave | bcc Cr | 311 K | 1119 K |