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 | P21212 (18) | 11.306 | 31.857 | 5.353 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 11.088 | 31.076 | 5.296 | 90.00 | 90.00 | 90.00 | -1259.276 eV | 0.91% | Download CIF |
| MACE-OFF | P21212 (18) | 11.085 | 31.134 | 5.329 | 90.00 | 90.00 | 90.00 | -129466.283 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21212 (18) | 11.312 | 31.862 | 5.364 | 90.00 | 90.00 | 90.00 | -1256.265 eV | 0.05% | Download CIF |
| GAFF+MACE | P21212 (18) | 11.026 | 31.969 | 5.306 | 90.00 | 90.00 | 90.00 | -1258.892 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 11.061 | 31.580 | 5.325 | 90.00 | 90.00 | 90.00 | -129466.305 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | P21212 (18) | 11.233 | 32.116 | 5.415 | 90.00 | 90.00 | 90.00 | -1256.144 eV | 0.44% | 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.