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 | P42/n (86) | 17.028 | 17.028 | 8.001 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P42/n (86) | 17.127 | 17.127 | 7.339 | 90.00 | 90.00 | 90.00 | -1586.023 eV | 1.57% | Download CIF |
| MACE-OFF | P42/n (86) | 16.607 | 16.607 | 7.713 | 90.00 | 90.00 | 90.00 | -172790.814 kJ/mol | 1.42% | Download CIF |
| UMA Best | P42/n (86) | 17.035 | 17.035 | 8.003 | 90.00 | 90.00 | 90.00 | -1581.252 eV | 0.02% | Download CIF |
| GAFF+MACE | P42/n (86) | 17.235 | 17.235 | 7.244 | 90.00 | 90.00 | 90.00 | -1586.492 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P42/n (86) | 17.036 | 17.036 | 7.452 | 90.00 | 90.00 | 90.00 | -172790.491 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P42/n (86) | 17.033 | 17.033 | 8.017 | 90.00 | 90.00 | 90.00 | -1581.113 eV | 0.04% | 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.