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 | P6522 (179) | 10.686 | 10.686 | 79.459 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P6522 (179) | 10.532 | 10.532 | 79.143 | 90.00 | 90.00 | 120.00 | -5041.515 eV | 0.54% | Download CIF |
| MACE-OFF | P6522 (179) | 10.608 | 10.608 | 79.134 | 90.00 | 90.00 | 120.00 | -621594.535 kJ/mol | 0.31% | Download CIF |
| UMA Best | P6522 (179) | 10.687 | 10.687 | 79.465 | 90.00 | 90.00 | 120.00 | -5039.182 eV | 0.00% | Download CIF |
| GAFF+MACE | P6522 (179) | 10.341 | 10.341 | 80.592 | 90.00 | 90.00 | 120.00 | -5042.796 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P6522 (179) | 10.636 | 10.636 | 79.029 | 90.00 | 90.00 | 120.00 | -621594.370 kJ/mol | 0.24% | Download CIF |
| GAFF+UMA | P6522 (179) | 10.731 | 10.731 | 79.678 | 90.00 | 90.00 | 120.00 | -5039.181 eV | 0.19% | 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.