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) | 8.919 | 11.086 | 23.857 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.861 | 11.044 | 22.070 | 90.00 | 90.00 | 90.00 | -1475.380 eV | 1.42% | Download CIF |
| MACE-OFF | P212121 (19) | 8.894 | 11.139 | 23.631 | 90.00 | 90.00 | 90.00 | -184624.484 kJ/mol | 0.28% | Download CIF |
| UMA Best | P212121 (19) | 8.953 | 11.182 | 23.919 | 90.00 | 90.00 | 90.00 | -1470.642 eV | 0.25% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.971 | 10.933 | 21.766 | 90.00 | 90.00 | 90.00 | -1475.480 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.044 | 10.698 | 23.284 | 90.00 | 90.00 | 90.00 | -184624.751 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.137 | 10.836 | 23.633 | 90.00 | 90.00 | 90.00 | -1470.769 eV | 0.94% | 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.