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) | 8.616 | 10.490 | 11.383 | 75.61 | 81.43 | 72.26 | - | - | Download CIF |
| MACE | P-1 (2) | 8.439 | 10.402 | 11.204 | 74.94 | 83.59 | 72.60 | -614.310 eV | 1.04% | Download CIF |
| MACE-OFF | P-1 (2) | 8.404 | 10.223 | 11.193 | 75.28 | 81.49 | 71.66 | -65634.100 kJ/mol | 1.20% | Download CIF |
| UMA Best | P-1 (2) | 8.562 | 10.437 | 11.314 | 75.57 | 81.48 | 72.20 | -611.844 eV | 0.30% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.616 | 10.422 | 10.880 | 74.37 | 85.07 | 72.98 | -614.324 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.468 | 10.068 | 11.626 | 74.16 | 79.15 | 68.00 | -65634.084 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.563 | 10.255 | 11.675 | 74.39 | 79.28 | 68.73 | -611.822 eV | 1.54% | 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.