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) | 14.039 | 16.574 | 8.038 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 14.324 | 15.605 | 8.145 | 90.00 | 90.00 | 90.00 | -1198.698 eV | 1.54% | Download CIF |
| MACE-OFF | P21212 (18) | 13.403 | 16.378 | 7.999 | 90.00 | 90.00 | 90.00 | -152943.596 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21212 (18) | 14.037 | 16.581 | 8.043 | 90.00 | 90.00 | 90.00 | -1192.439 eV | 0.02% | Download CIF |
| GAFF+MACE | P21212 (18) | 13.327 | 16.408 | 8.137 | 90.00 | 90.00 | 90.00 | -1197.937 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 12.559 | 16.545 | 8.042 | 90.00 | 90.00 | 90.00 | -152943.781 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21212 (18) | 12.981 | 16.813 | 8.172 | 90.00 | 90.00 | 90.00 | -1192.270 eV | 1.77% | 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.