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 | Cc (9) | 10.807 | 11.630 | 7.611 | 90.00 | 130.58 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.708 | 11.566 | 7.604 | 90.00 | 130.61 | 90.00 | -490.217 eV | 0.26% | Download CIF |
| MACE-OFF | Cc (9) | 10.699 | 11.335 | 7.315 | 90.00 | 131.03 | 90.00 | -57887.309 kJ/mol | 1.28% | Download CIF |
| UMA Best | Cc (9) | 10.728 | 11.618 | 7.610 | 90.00 | 130.66 | 90.00 | -487.949 eV | 0.15% | Download CIF |
| GAFF+MACE | Cc (9) | 11.158 | 11.213 | 7.730 | 90.00 | 133.66 | 90.00 | -490.239 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 10.819 | 11.222 | 7.404 | 90.00 | 132.42 | 90.00 | -57887.315 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | Cc (9) | 10.984 | 11.376 | 7.706 | 90.00 | 133.95 | 90.00 | -487.937 eV | 1.16% | 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.