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) | 6.572 | 15.053 | 17.060 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.877 | 14.784 | 16.984 | 90.00 | 90.00 | 90.00 | -1122.335 eV | 1.15% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.571 | 14.975 | 17.029 | 90.00 | 90.00 | 90.00 | -136392.330 kJ/mol | 0.12% | Download CIF |
| UMA | P212121 (19) | 6.609 | 15.091 | 17.160 | 90.00 | 90.00 | 90.00 | -1116.655 eV | 0.24% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.963 | 14.664 | 17.209 | 90.00 | 90.00 | 90.00 | -1121.821 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.652 | 14.738 | 16.953 | 90.00 | 90.00 | 90.00 | -136392.223 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.806 | 14.880 | 17.222 | 90.00 | 90.00 | 90.00 | -1116.420 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.