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) | 6.152 | 15.158 | 23.785 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.965 | 14.658 | 23.687 | 90.00 | 90.00 | 90.00 | -1497.207 eV | 1.12% | Download CIF |
| MACE-OFF | P212121 (19) | 5.978 | 14.611 | 23.540 | 90.00 | 90.00 | 90.00 | -142234.752 kJ/mol | 1.25% | Download CIF |
| UMA Best | P212121 (19) | 6.078 | 15.060 | 23.760 | 90.00 | 90.00 | 90.00 | -1489.697 eV | 0.32% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.750 | 14.975 | 23.603 | 90.00 | 90.00 | 90.00 | -1497.183 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.841 | 15.247 | 23.166 | 90.00 | 90.00 | 90.00 | -142234.675 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.908 | 15.755 | 23.119 | 90.00 | 90.00 | 90.00 | -1489.655 eV | 1.78% | 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.