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) | 8.983 | 10.460 | 12.042 | 84.89 | 80.14 | 82.66 | - | - | Download CIF |
| MACE | P-1 (2) | 8.892 | 10.328 | 11.910 | 84.23 | 79.32 | 82.93 | -737.201 eV | 0.72% | Download CIF |
| MACE-OFF | P-1 (2) | 8.781 | 10.307 | 11.563 | 84.94 | 79.74 | 81.72 | -73063.794 kJ/mol | 1.41% | Download CIF |
| UMA Best | P-1 (2) | 8.942 | 10.433 | 11.990 | 84.92 | 80.23 | 82.63 | -734.288 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.898 | 10.383 | 11.748 | 82.44 | 77.32 | 82.88 | -737.221 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.758 | 10.335 | 11.543 | 84.82 | 79.91 | 81.93 | -73063.787 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.875 | 10.568 | 11.693 | 83.91 | 81.14 | 83.10 | -734.216 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.