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 | P21 (4) | 5.535 | 6.588 | 15.982 | 90.00 | 95.80 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.374 | 6.575 | 16.116 | 90.00 | 94.74 | 90.00 | -413.308 eV | 0.75% | Download CIF |
| MACE-OFF | P21 (4) | 5.348 | 6.459 | 15.462 | 90.00 | 95.82 | 90.00 | -42732.773 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21 (4) | 5.489 | 6.560 | 15.906 | 90.00 | 95.89 | 90.00 | -411.618 eV | 0.30% | Download CIF |
| GAFF+MACE | P21 (4) | 5.458 | 6.435 | 16.060 | 90.00 | 93.34 | 90.00 | -413.257 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.530 | 6.310 | 14.908 | 90.00 | 96.04 | 90.00 | -42732.735 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P21 (4) | 5.649 | 6.395 | 15.642 | 90.00 | 95.34 | 90.00 | -411.567 eV | 1.23% | 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.