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 | P21 (4) | 8.311 | 5.618 | 22.569 | 90.00 | 91.02 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.225 | 5.553 | 22.633 | 90.00 | 91.02 | 90.00 | -676.108 eV | 0.41% | Download CIF |
| MACE-OFF | P21 (4) | 8.024 | 5.414 | 22.410 | 90.00 | 91.08 | 90.00 | -74032.841 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21 (4) | 8.265 | 5.590 | 22.576 | 90.00 | 91.07 | 90.00 | -674.006 eV | 0.19% | Download CIF |
| GAFF+MACE | P21 (4) | 8.427 | 5.367 | 22.584 | 90.00 | 90.51 | 90.00 | -676.079 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.189 | 5.350 | 22.152 | 90.00 | 90.19 | 90.00 | -74032.799 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21 (4) | 8.700 | 5.426 | 21.942 | 90.00 | 90.02 | 90.00 | -673.754 eV | 1.91% | 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.