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) | 7.886 | 9.896 | 12.575 | 77.81 | 82.69 | 73.86 | - | - | Download CIF |
| MACE | P-1 (2) | 7.776 | 9.794 | 12.357 | 78.64 | 83.38 | 73.99 | -622.813 eV | 0.85% | Download CIF |
| MACE-OFF | P-1 (2) | 7.814 | 9.634 | 12.319 | 76.45 | 82.29 | 71.61 | -73568.508 kJ/mol | 1.30% | Download CIF |
| UMA Best | P-1 (2) | 7.893 | 9.901 | 12.582 | 77.83 | 82.70 | 73.80 | -620.826 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.781 | 9.349 | 12.620 | 82.97 | 75.87 | 75.64 | -623.264 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.040 | 9.100 | 12.626 | 76.83 | 82.51 | 72.02 | -73568.414 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.127 | 9.395 | 12.854 | 76.00 | 82.65 | 72.44 | -620.779 eV | 2.03% | 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.