HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pbcn (60) | 22.641 | 9.469 | 16.686 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 22.578 | 8.721 | 16.701 | 90.00 | 90.00 | 90.00 | -2239.826 eV | 1.38% | Download CIF |
| MACE-OFF | Pbcn (60) | 22.226 | 9.306 | 16.577 | 90.00 | 90.00 | 90.00 | -249467.227 kJ/mol | 0.70% | Download CIF |
| UMA Best | Pbcn (60) | 22.597 | 9.415 | 16.760 | 90.00 | 90.00 | 90.00 | -2233.316 eV | 0.20% | Download CIF |
| GAFF+MACE | Pbcn (60) | 22.489 | 8.633 | 16.870 | 90.00 | 90.00 | 90.00 | -2239.780 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 22.713 | 8.680 | 17.152 | 90.00 | 90.00 | 90.00 | -249467.440 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | Pbcn (60) | 23.125 | 8.730 | 17.238 | 90.00 | 90.00 | 90.00 | -2233.355 eV | 2.21% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.