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) | 9.675 | 12.631 | 13.430 | 77.97 | 84.08 | 85.17 | - | - | Download CIF |
| MACE | P-1 (2) | 9.602 | 12.420 | 13.308 | 84.63 | 81.55 | 86.74 | -1055.097 eV | 1.55% | Download CIF |
| MACE-OFF | P-1 (2) | 9.550 | 11.951 | 13.206 | 80.14 | 82.89 | 83.82 | -132535.246 kJ/mol | 1.83% | Download CIF |
| UMA Best | P-1 (2) | 9.667 | 12.625 | 13.438 | 77.95 | 84.03 | 85.16 | -1054.473 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.413 | 13.186 | 13.825 | 66.92 | 84.70 | 87.32 | -1054.357 eV | 2.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.556 | 12.966 | 13.369 | 72.93 | 82.63 | 83.36 | -132534.776 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.720 | 13.373 | 13.657 | 65.32 | 87.58 | 85.30 | -1053.810 eV | 2.85% | 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.