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) | 11.953 | 14.318 | 14.666 | 61.77 | 75.56 | 87.98 | - | - | Download CIF |
| MACE | P-1 (2) | 11.660 | 13.904 | 14.140 | 63.44 | 87.68 | 76.02 | -1382.979 eV | 3.87% | Download CIF |
| MACE-OFF | P-1 (2) | 11.593 | 13.790 | 14.054 | 63.96 | 76.23 | 87.55 | -140842.180 kJ/mol | 2.12% | Download CIF |
| UMA Best | P-1 (2) | 11.961 | 14.203 | 14.427 | 61.99 | 75.45 | 87.86 | -1383.150 eV | 0.46% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.503 | 13.448 | 14.146 | 70.54 | 85.08 | 76.90 | -1381.160 eV | 4.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.591 | 13.366 | 13.749 | 70.41 | 87.40 | 76.35 | -140841.806 kJ/mol | 5.63% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.744 | 13.779 | 13.946 | 70.41 | 87.80 | 76.53 | -1382.700 eV | 4.73% | 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.