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 | P-1 (2) | 6.605 | 7.433 | 10.903 | 75.55 | 73.49 | 78.00 | - | - | Download CIF |
| MACE | P-1 (2) | 6.415 | 7.380 | 10.306 | 75.99 | 75.63 | 78.07 | -326.996 eV | 1.75% | Download CIF |
| MACE-OFF | P-1 (2) | 6.472 | 7.369 | 10.226 | 79.00 | 73.33 | 77.11 | -39331.829 kJ/mol | 1.93% | Download CIF |
| UMA Best | P-1 (2) | 6.616 | 7.436 | 10.916 | 75.60 | 73.49 | 77.98 | -325.563 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.368 | 7.586 | 9.682 | 70.02 | 77.56 | 61.84 | -327.030 eV | 6.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.480 | 7.642 | 9.655 | 97.68 | 102.22 | 119.05 | -39331.786 kJ/mol | 13.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.646 | 7.732 | 9.945 | 70.81 | 78.34 | 61.97 | -325.497 eV | 7.13% | 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.