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) | 7.297 | 8.261 | 10.013 | 102.35 | 103.54 | 97.96 | - | - | Download CIF |
| MACE | P-1 (2) | 7.234 | 7.938 | 9.822 | 102.02 | 104.71 | 97.77 | -364.265 eV | 1.27% | Download CIF |
| MACE-OFF | P-1 (2) | 7.485 | 7.823 | 9.338 | 97.17 | 107.70 | 97.45 | -33411.928 kJ/mol | 3.35% | Download CIF |
| UMA Best | P-1 (2) | 7.293 | 8.073 | 9.774 | 100.80 | 104.86 | 97.61 | -363.177 eV | 1.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.092 | 8.545 | 9.504 | 72.46 | 71.16 | 78.40 | -364.200 eV | 9.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.090 | 8.860 | 9.207 | 73.81 | 71.93 | 78.33 | -33411.801 kJ/mol | 10.41% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.124 | 8.840 | 9.566 | 73.58 | 70.07 | 78.21 | -363.117 eV | 9.90% | 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.