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 | P212121 (19) | 5.105 | 9.024 | 14.398 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.301 | 8.712 | 15.005 | 90.00 | 90.00 | 90.00 | -442.006 eV | 1.92% | Download CIF |
| MACE-OFF Best | P212121 (19) | 5.083 | 8.899 | 14.330 | 90.00 | 90.00 | 90.00 | -76662.802 kJ/mol | 0.38% | Download CIF |
| UMA | P212121 (19) | 5.182 | 9.155 | 14.627 | 90.00 | 90.00 | 90.00 | -438.410 eV | 0.76% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.201 | 8.621 | 15.549 | 90.00 | 90.00 | 90.00 | -442.022 eV | 2.39% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.079 | 8.827 | 14.417 | 90.00 | 90.00 | 90.00 | -76662.802 kJ/mol | 0.47% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.208 | 9.072 | 14.778 | 90.00 | 90.00 | 90.00 | -438.410 eV | 0.87% | 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.