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 | Cc (9) | 14.206 | 14.403 | 14.332 | 90.00 | 96.80 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 14.277 | 14.170 | 13.775 | 90.00 | 91.56 | 90.00 | -1912.812 eV | 1.49% | Download CIF |
| MACE-OFF | Cc (9) | 13.952 | 14.205 | 14.116 | 90.00 | 97.39 | 90.00 | -211374.233 kJ/mol | 0.83% | Download CIF |
| UMA Best | Cc (9) | 14.209 | 14.406 | 14.334 | 90.00 | 96.80 | 90.00 | -1907.336 eV | 0.01% | Download CIF |
| GAFF+MACE | Cc (9) | 14.285 | 14.166 | 13.769 | 90.00 | 91.47 | 90.00 | -1912.815 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 13.984 | 14.174 | 14.121 | 90.00 | 97.53 | 90.00 | -211374.214 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | Cc (9) | 14.200 | 14.379 | 14.240 | 90.00 | 96.85 | 90.00 | -1907.206 eV | 0.15% | 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.