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 | Pna21 (33) | 7.329 | 14.343 | 6.348 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 7.271 | 14.233 | 6.093 | 90.00 | 90.00 | 90.00 | -414.272 eV | 0.93% | Download CIF |
| MACE-OFF Best | Pna21 (33) | 7.342 | 14.486 | 6.357 | 90.00 | 90.00 | 90.00 | -67159.808 kJ/mol | 0.22% | Download CIF |
| UMA | Pna21 (33) | 7.498 | 14.681 | 6.434 | 90.00 | 90.00 | 90.00 | -411.073 eV | 1.00% | Download CIF |
| GAFF+MACE | Pna21 (33) | 7.216 | 14.007 | 6.062 | 90.00 | 90.00 | 90.00 | -413.618 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 7.317 | 15.103 | 6.180 | 90.00 | 90.00 | 90.00 | -67159.652 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | Pna21 (33) | 7.473 | 15.355 | 6.249 | 90.00 | 90.00 | 90.00 | -410.990 eV | 1.77% | 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.