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) | 10.262 | 11.707 | 18.280 | 71.94 | 78.33 | 73.58 | - | - | Download CIF |
| MACE | P-1 (2) | 9.914 | 11.470 | 18.122 | 71.66 | 79.42 | 73.06 | -1312.301 eV | 1.22% | Download CIF |
| MACE-OFF | P-1 (2) | 10.042 | 11.529 | 18.026 | 71.59 | 77.56 | 72.56 | -156703.391 kJ/mol | 1.04% | Download CIF |
| UMA Best | P-1 (2) | 10.265 | 11.712 | 18.286 | 71.95 | 78.34 | 73.57 | -1309.322 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.965 | 11.357 | 18.031 | 72.82 | 80.35 | 74.38 | -1312.209 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.948 | 11.466 | 18.000 | 73.51 | 77.71 | 73.82 | -156703.338 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.142 | 11.625 | 18.266 | 74.62 | 79.16 | 75.67 | -1309.156 eV | 0.84% | 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.