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 | P-1 (2) | 8.573 | 8.713 | 11.093 | 76.69 | 75.42 | 85.13 | - | - | Download CIF |
| MACE | P-1 (2) | 8.475 | 8.638 | 10.994 | 77.11 | 75.80 | 85.67 | -535.200 eV | 0.61% | Download CIF |
| MACE-OFF | P-1 (2) | 8.532 | 8.655 | 11.014 | 77.00 | 75.41 | 85.06 | -65409.652 kJ/mol | 0.34% | Download CIF |
| UMA Best | P-1 (2) | 8.581 | 8.725 | 11.106 | 76.74 | 75.41 | 85.18 | -532.304 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.530 | 8.543 | 10.805 | 79.06 | 77.17 | 87.09 | -535.199 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.638 | 8.753 | 10.664 | 73.63 | 77.46 | 86.70 | -65409.623 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.778 | 8.879 | 10.930 | 73.92 | 76.40 | 86.70 | -532.233 eV | 1.45% | 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.