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) | 11.979 | 12.821 | 14.204 | 74.78 | 72.26 | 70.37 | - | - | Download CIF |
| MACE | P-1 (2) | 11.858 | 12.712 | 14.081 | 74.87 | 70.86 | 68.54 | -1265.308 eV | 0.76% | Download CIF |
| MACE-OFF | P-1 (2) | 11.645 | 12.364 | 13.751 | 76.45 | 72.91 | 71.45 | -144969.876 kJ/mol | 1.91% | Download CIF |
| UMA Best | P-1 (2) | 11.996 | 12.752 | 14.043 | 74.72 | 71.99 | 70.25 | -1259.428 eV | 0.34% | Download CIF |
| GAFF+MACE | P-1 (2) | 12.083 | 12.642 | 14.026 | 75.36 | 70.38 | 67.92 | -1265.238 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.910 | 12.152 | 13.633 | 77.61 | 72.93 | 71.51 | -144969.797 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.047 | 12.703 | 13.735 | 76.21 | 72.28 | 71.58 | -1259.367 eV | 1.04% | 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.