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) | 8.079 | 9.739 | 10.027 | 118.28 | 93.01 | 90.18 | - | - | Download CIF |
| MACE | P-1 (2) | 7.885 | 9.273 | 9.600 | 116.38 | 92.10 | 94.16 | -459.393 eV | 2.53% | Download CIF |
| MACE-OFF | P-1 (2) | 7.711 | 9.540 | 9.851 | 61.55 | 84.71 | 89.59 | -50766.513 kJ/mol | 7.47% | Download CIF |
| UMA Best | P-1 (2) | 8.082 | 9.749 | 10.040 | 118.32 | 93.05 | 90.19 | -457.143 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.178 | 8.784 | 9.498 | 95.06 | 113.81 | 91.74 | -459.511 eV | 6.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.635 | 9.530 | 9.897 | 61.72 | 83.50 | 88.97 | -50766.517 kJ/mol | 7.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.913 | 9.686 | 10.078 | 118.66 | 94.11 | 90.88 | -457.164 eV | 0.72% | 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.