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) | 9.600 | 10.059 | 12.170 | 69.22 | 66.84 | 81.18 | - | - | Download CIF |
| MACE | P-1 (2) | 9.441 | 9.979 | 12.042 | 103.56 | 112.85 | 98.87 | -662.035 eV | 9.66% | Download CIF |
| MACE-OFF | P-1 (2) | 9.238 | 9.813 | 11.893 | 105.32 | 112.60 | 97.22 | -68704.598 kJ/mol | 10.48% | Download CIF |
| UMA Best | P-1 (2) | 9.591 | 10.058 | 12.162 | 69.19 | 66.91 | 81.28 | -660.254 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.279 | 10.032 | 11.874 | 70.85 | 67.53 | 83.00 | -662.032 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.273 | 9.801 | 11.806 | 69.79 | 67.20 | 83.11 | -68704.575 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.483 | 10.104 | 11.706 | 71.02 | 67.76 | 82.96 | -660.196 eV | 1.33% | 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.