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 | C2/c (15) | 29.728 | 5.931 | 19.656 | 90.00 | 111.63 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 29.224 | 5.862 | 19.365 | 90.00 | 112.78 | 90.00 | -2098.393 eV | 0.83% | Download CIF |
| MACE-OFF | C2/c (15) | 29.078 | 5.841 | 19.491 | 90.00 | 111.82 | 90.00 | -296825.882 kJ/mol | 0.78% | Download CIF |
| UMA Best | C2/c (15) | 29.745 | 5.936 | 19.679 | 90.00 | 111.61 | 90.00 | -2088.367 eV | 0.04% | Download CIF |
| GAFF+MACE | C2/c (15) | 29.364 | 5.805 | 19.584 | 90.00 | 112.31 | 90.00 | -2098.588 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 29.227 | 5.876 | 19.472 | 90.00 | 112.08 | 90.00 | -296825.711 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | C2/c (15) | 29.645 | 5.906 | 19.826 | 90.00 | 111.20 | 90.00 | -2088.196 eV | 0.30% | 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.