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 | P1 (1) | 7.579 | 8.672 | 10.242 | 88.09 | 88.45 | 88.48 | - | - | Download CIF |
| MACE | P1 (1) | 7.544 | 8.453 | 10.567 | 89.41 | 89.78 | 88.82 | -408.335 eV | 1.30% | Download CIF |
| MACE-OFF | P1 (1) | 7.766 | 8.645 | 10.063 | 86.00 | 87.88 | 85.49 | -80586.891 kJ/mol | 1.28% | Download CIF |
| UMA Best | P1 (1) | 7.656 | 8.803 | 10.401 | 88.16 | 88.59 | 88.54 | -407.009 eV | 0.70% | Download CIF |
| GAFF+MACE | P1 (1) | 7.542 | 8.139 | 10.816 | 89.67 | 89.97 | 89.42 | -408.312 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.687 | 8.272 | 10.492 | 90.69 | 90.81 | 90.82 | -80586.848 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P1 (1) | 7.766 | 8.468 | 10.770 | 89.23 | 87.53 | 88.81 | -406.878 eV | 1.88% | 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.