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) | 7.436 | 9.416 | 10.393 | 90.94 | 96.91 | 105.87 | - | - | Download CIF |
| MACE | P-1 (2) | 7.936 | 8.165 | 11.394 | 78.77 | 69.82 | 82.47 | -451.507 eV | 10.74% | Download CIF |
| MACE-OFF | P-1 (2) | 7.233 | 9.147 | 10.391 | 90.97 | 96.80 | 108.38 | -56818.945 kJ/mol | 1.18% | Download CIF |
| UMA Best | P-1 (2) | 7.438 | 9.427 | 10.406 | 90.86 | 96.92 | 105.93 | -450.392 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.549 | 9.141 | 10.485 | 93.84 | 99.00 | 104.78 | -450.874 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.259 | 9.122 | 10.368 | 91.13 | 96.48 | 108.33 | -56818.941 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.361 | 9.525 | 10.207 | 89.75 | 84.50 | 73.57 | -450.398 eV | 4.91% | 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.