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) | 8.189 | 10.203 | 12.042 | 81.63 | 83.02 | 89.04 | - | - | Download CIF |
| MACE | P-1 (2) | 8.128 | 10.190 | 11.950 | 82.92 | 82.52 | 89.36 | -680.219 eV | 0.47% | Download CIF |
| MACE-OFF | P-1 (2) | 8.121 | 9.986 | 11.850 | 81.01 | 83.73 | 88.40 | -74689.873 kJ/mol | 0.94% | Download CIF |
| UMA Best | P-1 (2) | 8.196 | 10.208 | 12.049 | 81.58 | 83.03 | 89.02 | -678.010 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.196 | 9.814 | 12.356 | 90.28 | 94.64 | 92.07 | -680.370 eV | 3.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.251 | 9.646 | 12.134 | 94.07 | 94.44 | 91.54 | -74689.663 kJ/mol | 3.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.357 | 9.795 | 12.420 | 93.10 | 95.89 | 91.71 | -677.699 eV | 4.03% | 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.