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) | 13.675 | 8.338 | 15.496 | 90.00 | 109.69 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.887 | 8.154 | 15.043 | 90.00 | 108.68 | 90.00 | -1170.823 eV | 1.21% | Download CIF |
| MACE-OFF | C2/c (15) | 13.241 | 8.152 | 14.965 | 90.00 | 107.10 | 90.00 | -112768.768 kJ/mol | 1.71% | Download CIF |
| UMA Best | C2/c (15) | 13.673 | 8.332 | 15.492 | 90.00 | 109.68 | 90.00 | -1168.063 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.618 | 8.382 | 15.001 | 90.00 | 107.76 | 90.00 | -1170.635 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.198 | 8.308 | 14.916 | 90.00 | 106.33 | 90.00 | -112768.709 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.647 | 8.297 | 15.252 | 90.00 | 108.02 | 90.00 | -1168.030 eV | 0.54% | 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.