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) | 7.652 | 10.335 | 10.925 | 109.16 | 92.04 | 99.32 | - | - | Download CIF |
| MACE | P-1 (2) | 7.312 | 10.027 | 10.865 | 109.81 | 93.39 | 99.95 | -557.754 eV | 1.57% | Download CIF |
| MACE-OFF | P-1 (2) | 7.432 | 10.078 | 10.655 | 109.53 | 92.44 | 99.67 | -56322.954 kJ/mol | 1.41% | Download CIF |
| UMA Best | P-1 (2) | 7.640 | 10.307 | 10.901 | 109.20 | 92.01 | 99.37 | -554.500 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.303 | 9.992 | 10.934 | 109.50 | 93.91 | 100.90 | -557.763 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.424 | 10.003 | 10.662 | 109.02 | 92.20 | 101.87 | -56322.955 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.618 | 10.184 | 10.998 | 108.95 | 92.40 | 100.87 | -554.482 eV | 0.63% | 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.