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) | 10.919 | 10.986 | 14.707 | 90.00 | 109.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.233 | 10.813 | 14.372 | 90.00 | 113.81 | 90.00 | -1089.378 eV | 1.49% | Download CIF |
| MACE-OFF | P21/c (14) | 10.405 | 11.023 | 14.197 | 90.00 | 107.20 | 90.00 | -132244.842 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21/c (14) | 10.825 | 11.184 | 14.484 | 90.00 | 108.93 | 90.00 | -1084.314 eV | 0.78% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.245 | 10.801 | 14.354 | 90.00 | 113.81 | 90.00 | -1089.376 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.550 | 10.969 | 13.878 | 90.00 | 108.41 | 90.00 | -132244.887 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.047 | 11.213 | 14.030 | 90.00 | 110.52 | 90.00 | -1084.184 eV | 1.37% | 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.