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) | 7.797 | 8.542 | 9.321 | 96.61 | 93.91 | 91.97 | - | - | Download CIF |
| MACE | P-1 (2) | 7.669 | 8.252 | 9.300 | 96.24 | 91.92 | 90.87 | -413.173 eV | 1.20% | Download CIF |
| MACE-OFF | P-1 (2) | 7.436 | 8.396 | 9.319 | 96.42 | 92.00 | 94.77 | -50658.184 kJ/mol | 1.51% | Download CIF |
| UMA Best | P-1 (2) | 7.796 | 8.539 | 9.330 | 96.64 | 93.88 | 91.90 | -412.134 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.450 | 8.256 | 9.485 | 83.99 | 88.59 | 84.43 | -413.148 eV | 3.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.408 | 8.376 | 9.388 | 85.07 | 88.38 | 78.52 | -50658.151 kJ/mol | 4.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.575 | 8.477 | 9.533 | 84.77 | 87.96 | 77.97 | -412.082 eV | 3.92% | 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.