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) | 7.833 | 7.990 | 12.369 | 79.77 | 81.26 | 69.65 | - | - | Download CIF |
| MACE | P-1 (2) | 7.781 | 7.937 | 12.143 | 81.34 | 81.73 | 70.28 | -490.096 eV | 0.77% | Download CIF |
| MACE-OFF | P-1 (2) | 7.211 | 7.761 | 12.430 | 77.80 | 78.83 | 69.73 | -57318.007 kJ/mol | 2.30% | Download CIF |
| UMA Best | P-1 (2) | 7.843 | 8.002 | 12.340 | 79.95 | 81.44 | 69.64 | -487.206 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.780 | 8.187 | 11.744 | 82.88 | 84.66 | 70.27 | -490.095 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.877 | 7.983 | 12.032 | 75.67 | 77.56 | 68.82 | -57887.531 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.832 | 8.001 | 12.180 | 79.69 | 82.25 | 69.24 | -487.130 eV | 0.42% | 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.