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) | 10.221 | 15.239 | 15.762 | 117.42 | 92.26 | 93.52 | - | - | Download CIF |
| MACE | P-1 (2) | 10.116 | 15.144 | 15.510 | 117.45 | 92.43 | 94.40 | -1405.467 eV | 0.64% | Download CIF |
| MACE-OFF | P-1 (2) | 9.937 | 15.042 | 15.175 | 116.82 | 94.36 | 92.96 | -152194.422 kJ/mol | 1.60% | Download CIF |
| UMA Best | P-1 (2) | 10.218 | 15.247 | 15.749 | 117.37 | 92.28 | 93.54 | -1400.979 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.118 | 15.682 | 16.398 | 118.47 | 90.38 | 91.07 | -1405.165 eV | 3.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.996 | 15.616 | 16.073 | 61.54 | 89.02 | 88.84 | -152194.143 kJ/mol | 8.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.114 | 15.796 | 16.476 | 118.41 | 90.27 | 90.93 | -1400.701 eV | 3.69% | 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.