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 | P21 (4) | 7.206 | 6.226 | 15.455 | 90.00 | 99.55 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.140 | 6.188 | 15.295 | 90.00 | 99.34 | 90.00 | -469.975 eV | 0.45% | Download CIF |
| MACE-OFF | P21 (4) | 7.138 | 6.089 | 15.196 | 90.00 | 98.64 | 90.00 | -52853.515 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21 (4) | 7.213 | 6.233 | 15.471 | 90.00 | 99.54 | 90.00 | -467.927 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 7.092 | 6.191 | 15.027 | 90.00 | 98.84 | 90.00 | -469.966 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.223 | 6.073 | 15.108 | 90.00 | 99.50 | 90.00 | -52853.337 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21 (4) | 7.355 | 6.224 | 15.370 | 90.00 | 100.12 | 90.00 | -467.749 eV | 0.50% | 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.