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) | 8.201 | 8.422 | 12.012 | 104.07 | 90.14 | 100.93 | - | - | Download CIF |
| MACE | P-1 (2) | 7.791 | 8.079 | 11.484 | 103.15 | 94.24 | 99.34 | -506.273 eV | 2.86% | Download CIF |
| MACE-OFF | P-1 (2) | 7.962 | 8.222 | 11.754 | 75.07 | 89.48 | 78.77 | -71263.862 kJ/mol | 6.04% | Download CIF |
| UMA Best | P-1 (2) | 8.153 | 8.382 | 11.991 | 104.18 | 90.12 | 100.95 | -501.485 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.856 | 8.071 | 11.416 | 104.91 | 92.42 | 99.23 | -506.215 eV | 2.67% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.017 | 8.119 | 11.697 | 74.51 | 89.05 | 78.77 | -71263.861 kJ/mol | 6.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.238 | 8.290 | 11.797 | 89.90 | 75.34 | 78.97 | -501.438 eV | 5.35% | 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.