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) | 4.942 | 9.652 | 15.717 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.925 | 9.757 | 15.438 | 90.00 | 90.00 | 90.00 | -560.344 eV | 0.54% | Download CIF |
| MACE-OFF | P212121 (19) | 4.917 | 9.549 | 15.634 | 90.00 | 90.00 | 90.00 | -80176.310 kJ/mol | 0.35% | Download CIF |
| UMA Best | P212121 (19) | 4.970 | 9.742 | 15.810 | 90.00 | 90.00 | 90.00 | -560.268 eV | 0.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.115 | 9.602 | 15.404 | 90.00 | 90.00 | 90.00 | -560.259 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.065 | 9.113 | 15.989 | 90.00 | 90.00 | 90.00 | -80176.182 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.102 | 9.484 | 15.959 | 90.00 | 90.00 | 90.00 | -560.155 eV | 1.08% | 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.