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) | 9.225 | 12.144 | 14.886 | 74.73 | 78.29 | 83.99 | - | - | Download CIF |
| MACE | P-1 (2) | 9.039 | 12.072 | 14.425 | 76.25 | 78.61 | 83.85 | -1080.237 eV | 1.14% | Download CIF |
| MACE-OFF | P-1 (2) | 8.727 | 12.039 | 14.389 | 75.64 | 78.62 | 83.16 | -107288.190 kJ/mol | 1.79% | Download CIF |
| UMA Best | P-1 (2) | 9.082 | 12.203 | 14.678 | 75.07 | 78.07 | 83.63 | -1077.805 eV | 0.66% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.921 | 12.147 | 14.593 | 78.28 | 80.77 | 81.63 | -1080.112 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.744 | 11.947 | 14.709 | 74.91 | 79.29 | 81.67 | -107288.162 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.943 | 12.205 | 15.016 | 74.92 | 78.95 | 81.94 | -1077.703 eV | 1.01% | 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.