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) | 19.916 | 19.916 | 13.429 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P42/n (86) | 19.639 | 19.639 | 13.765 | 90.00 | 90.00 | 90.00 | -2983.657 eV | 0.88% | Download CIF |
| MACE-OFF | P42/n (86) | 19.877 | 19.877 | 13.160 | 90.00 | 90.00 | 90.00 | -396666.459 kJ/mol | 0.40% | Download CIF |
| UMA Best | P42/n (86) | 19.918 | 19.918 | 13.431 | 90.00 | 90.00 | 90.00 | -2974.747 eV | 0.01% | Download CIF |
| GAFF+MACE | P42/n (86) | 19.545 | 19.545 | 13.404 | 90.00 | 90.00 | 90.00 | -2982.828 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P42/n (86) | 19.714 | 19.714 | 13.168 | 90.00 | 90.00 | 90.00 | -396666.422 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P42/n (86) | 19.678 | 19.678 | 13.456 | 90.00 | 90.00 | 90.00 | -2974.804 eV | 0.43% | 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.