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 | P21/c (14) | 14.830 | 12.596 | 9.923 | 90.00 | 92.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.960 | 12.785 | 10.093 | 90.00 | 91.84 | 90.00 | -1186.684 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 14.914 | 12.280 | 9.738 | 90.00 | 92.08 | 90.00 | -210143.495 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 15.004 | 12.732 | 10.035 | 90.00 | 92.36 | 90.00 | -1179.484 eV | 0.58% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.377 | 14.345 | 7.496 | 90.00 | 95.10 | 90.00 | -1186.297 eV | 9.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.115 | 13.244 | 8.618 | 90.00 | 90.33 | 90.00 | -210143.782 kJ/mol | 3.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.040 | 13.693 | 9.328 | 90.00 | 90.47 | 90.00 | -1178.941 eV | 2.87% | 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.