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) | 10.179 | 12.289 | 12.295 | 73.70 | 75.82 | 74.10 | - | - | Download CIF |
| MACE | P-1 (2) | 9.959 | 11.790 | 12.217 | 75.19 | 77.29 | 74.57 | -941.615 eV | 1.46% | Download CIF |
| MACE-OFF | P-1 (2) | 9.947 | 11.925 | 12.069 | 72.34 | 73.40 | 76.23 | -100655.134 kJ/mol | 1.73% | Download CIF |
| UMA Best | P-1 (2) | 10.124 | 12.205 | 12.242 | 73.64 | 74.40 | 76.28 | -935.413 eV | 0.61% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.995 | 11.649 | 12.286 | 74.63 | 77.94 | 75.93 | -941.606 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.994 | 11.874 | 11.993 | 71.63 | 73.87 | 76.63 | -100655.123 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.220 | 11.943 | 12.137 | 72.35 | 77.94 | 76.76 | -935.362 eV | 1.32% | 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.