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 | P212121 (19) | 7.799 | 15.946 | 30.293 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.881 | 15.323 | 30.761 | 90.00 | 90.00 | 90.00 | -2583.268 eV | 1.08% | Download CIF |
| MACE-OFF | P212121 (19) | 7.732 | 15.694 | 29.895 | 90.00 | 90.00 | 90.00 | -298214.515 kJ/mol | 0.63% | Download CIF |
| UMA Best | P212121 (19) | 7.850 | 15.971 | 30.337 | 90.00 | 90.00 | 90.00 | -2571.404 eV | 0.16% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.205 | 15.397 | 29.833 | 90.00 | 90.00 | 90.00 | -2582.618 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.768 | 15.571 | 29.840 | 90.00 | 90.00 | 90.00 | -298214.453 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.965 | 15.841 | 30.197 | 90.00 | 90.00 | 90.00 | -2571.249 eV | 0.52% | 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.