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) | 9.229 | 9.267 | 12.518 | 96.58 | 102.20 | 108.76 | - | - | Download CIF |
| MACE | P-1 (2) | 9.030 | 9.171 | 12.251 | 103.05 | 97.59 | 108.19 | -643.055 eV | 1.97% | Download CIF |
| MACE-OFF | P-1 (2) | 9.053 | 9.123 | 12.213 | 96.84 | 102.09 | 108.87 | -70748.393 kJ/mol | 1.03% | Download CIF |
| UMA Best | P-1 (2) | 9.193 | 9.200 | 12.326 | 96.70 | 101.90 | 108.82 | -640.225 eV | 0.49% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.850 | 9.195 | 12.272 | 102.84 | 98.42 | 107.29 | -643.051 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.933 | 9.167 | 12.157 | 102.33 | 96.69 | 108.11 | -70748.355 kJ/mol | 2.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.174 | 9.184 | 12.295 | 96.37 | 101.87 | 108.89 | -640.230 eV | 0.61% | 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.