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) | 11.532 | 11.297 | 10.341 | 90.00 | 96.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.437 | 11.073 | 10.051 | 90.00 | 95.54 | 90.00 | -928.177 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 11.190 | 11.024 | 9.993 | 90.00 | 95.95 | 90.00 | -102100.117 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 11.496 | 11.236 | 10.209 | 90.00 | 96.44 | 90.00 | -923.374 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.082 | 10.978 | 9.909 | 90.00 | 95.62 | 90.00 | -928.255 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.137 | 11.016 | 10.048 | 90.00 | 95.69 | 90.00 | -102100.124 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.297 | 11.195 | 10.294 | 90.00 | 96.00 | 90.00 | -923.336 eV | 0.59% | 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.