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) | 8.803 | 8.822 | 13.994 | 86.93 | 76.38 | 72.28 | - | - | Download CIF |
| MACE | P-1 (2) | 8.817 | 8.858 | 13.972 | 85.66 | 75.39 | 70.87 | -717.129 eV | 0.46% | Download CIF |
| MACE-OFF | P-1 (2) | 8.607 | 8.651 | 13.799 | 76.28 | 87.97 | 73.89 | -79915.930 kJ/mol | 3.14% | Download CIF |
| UMA Best | P-1 (2) | 8.810 | 8.829 | 14.004 | 86.95 | 76.41 | 72.28 | -714.241 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.876 | 8.995 | 14.093 | 73.48 | 84.26 | 69.45 | -717.159 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.300 | 8.640 | 14.004 | 79.32 | 86.16 | 74.49 | -79915.820 kJ/mol | 3.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.504 | 8.895 | 14.195 | 80.11 | 83.88 | 72.88 | -714.109 eV | 2.33% | 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.