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) | 5.835 | 10.210 | 12.165 | 98.35 | 95.17 | 105.45 | - | - | Download CIF |
| MACE | P-1 (2) | 5.778 | 10.128 | 11.687 | 100.66 | 95.12 | 105.99 | -466.693 eV | 1.22% | Download CIF |
| MACE-OFF | P-1 (2) | 5.528 | 10.023 | 11.932 | 97.98 | 93.46 | 105.41 | -54875.004 kJ/mol | 1.70% | Download CIF |
| UMA Best | P-1 (2) | 5.837 | 10.217 | 12.177 | 98.28 | 95.11 | 105.47 | -463.920 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.793 | 10.190 | 11.579 | 100.83 | 94.40 | 105.81 | -466.689 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.522 | 10.036 | 11.947 | 98.27 | 93.66 | 105.57 | -54875.009 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.846 | 10.088 | 12.173 | 97.75 | 95.70 | 105.44 | -463.902 eV | 0.35% | 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.