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) | 5.125 | 8.776 | 9.267 | 62.25 | 75.29 | 82.65 | - | - | Download CIF |
| MACE | P-1 (2) | 5.053 | 8.606 | 9.158 | 62.50 | 75.14 | 82.88 | -246.976 eV | 0.81% | Download CIF |
| MACE-OFF | P-1 (2) | 5.118 | 8.657 | 9.153 | 61.86 | 75.94 | 83.56 | -38155.480 kJ/mol | 0.63% | Download CIF |
| UMA Best | P-1 (2) | 5.145 | 8.804 | 9.314 | 62.39 | 75.03 | 82.24 | -245.851 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.038 | 8.585 | 9.080 | 62.98 | 75.31 | 84.14 | -246.973 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.169 | 8.548 | 9.081 | 117.70 | 97.47 | 96.31 | -38155.485 kJ/mol | 9.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.041 | 8.907 | 9.290 | 63.95 | 75.76 | 83.55 | -245.834 eV | 0.85% | 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.