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 | P1 (1) | 6.439 | 8.729 | 10.355 | 110.20 | 94.88 | 95.23 | - | - | Download CIF |
| MACE | P1 (1) | 6.360 | 8.672 | 10.131 | 109.99 | 94.79 | 95.03 | -359.924 eV | 0.72% | Download CIF |
| MACE-OFF | P1 (1) | 6.298 | 8.522 | 10.205 | 110.43 | 95.23 | 94.20 | -40892.184 kJ/mol | 1.15% | Download CIF |
| UMA Best | P1 (1) | 6.447 | 8.730 | 10.365 | 110.22 | 94.91 | 95.13 | -358.868 eV | 0.05% | Download CIF |
| GAFF+MACE | P1 (1) | 6.318 | 8.703 | 10.055 | 109.66 | 94.82 | 94.43 | -359.924 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.293 | 8.440 | 10.175 | 110.47 | 94.83 | 93.60 | -40892.186 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P1 (1) | 6.504 | 8.619 | 10.275 | 111.05 | 93.70 | 95.18 | -358.869 eV | 0.70% | 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.