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) | 8.135 | 10.954 | 11.700 | 99.34 | 106.94 | 111.38 | - | - | Download CIF |
| MACE | P-1 (2) | 8.150 | 10.894 | 11.737 | 67.72 | 73.31 | 68.17 | -614.994 eV | 10.22% | Download CIF |
| MACE-OFF | P-1 (2) | 7.948 | 10.841 | 11.550 | 100.38 | 106.49 | 110.66 | -66587.377 kJ/mol | 0.97% | Download CIF |
| UMA Best | P-1 (2) | 8.140 | 10.961 | 11.711 | 99.34 | 106.92 | 111.38 | -613.262 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.226 | 10.335 | 11.697 | 69.39 | 74.66 | 71.98 | -615.095 eV | 10.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.968 | 10.601 | 11.621 | 68.98 | 73.23 | 71.59 | -66587.292 kJ/mol | 10.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.162 | 10.629 | 11.904 | 69.21 | 72.23 | 70.96 | -613.177 eV | 10.59% | 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.