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) | 8.074 | 8.830 | 19.097 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.638 | 8.590 | 18.335 | 90.00 | 90.00 | 90.00 | -846.261 eV | 2.02% | Download CIF |
| MACE-OFF | P212121 (19) | 7.705 | 8.926 | 18.779 | 90.00 | 90.00 | 90.00 | -131136.745 kJ/mol | 1.22% | Download CIF |
| UMA Best | P212121 (19) | 8.076 | 8.827 | 19.104 | 90.00 | 90.00 | 90.00 | -839.811 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.724 | 8.607 | 18.376 | 90.00 | 90.00 | 90.00 | -846.218 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.966 | 8.694 | 18.601 | 90.00 | 90.00 | 90.00 | -132104.553 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.060 | 8.923 | 19.095 | 90.00 | 90.00 | 90.00 | -839.595 eV | 0.21% | 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.