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) | 9.364 | 12.434 | 15.034 | 88.46 | 74.62 | 85.18 | - | - | Download CIF |
| MACE | P-1 (2) | 9.046 | 12.550 | 14.215 | 91.22 | 101.35 | 94.92 | -1060.038 eV | 5.26% | Download CIF |
| MACE-OFF | P-1 (2) | 9.314 | 12.370 | 14.865 | 87.86 | 74.81 | 85.00 | -111250.310 kJ/mol | 0.45% | Download CIF |
| UMA Best | P-1 (2) | 9.371 | 12.437 | 15.037 | 88.43 | 74.65 | 85.15 | -1057.188 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.230 | 12.367 | 14.176 | 90.59 | 104.16 | 93.87 | -1060.036 eV | 5.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.011 | 12.390 | 14.220 | 90.23 | 102.27 | 93.92 | -111250.499 kJ/mol | 5.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.207 | 12.543 | 14.778 | 88.83 | 76.07 | 84.55 | -1057.020 eV | 0.94% | 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.