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) | 12.230 | 14.423 | 16.760 | 101.36 | 105.24 | 90.36 | - | - | Download CIF |
| MACE Best | P-1 (2) | 11.726 | 14.191 | 16.353 | 107.21 | 101.94 | 90.98 | -1776.493 eV | 2.26% | Download CIF |
| MACE-OFF | P-1 (2) | 12.138 | 13.598 | 16.414 | 79.40 | 75.02 | 89.98 | -195487.744 kJ/mol | 6.29% | Download CIF |
| UMA | P-1 (2) | 12.290 | 14.096 | 16.796 | 78.93 | 74.39 | 89.98 | -1776.361 eV | 5.46% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.744 | 14.137 | 16.372 | 107.44 | 101.86 | 90.84 | -1776.504 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 12.312 | 13.435 | 16.270 | 79.59 | 76.79 | 88.83 | -195487.679 kJ/mol | 6.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.556 | 13.648 | 16.589 | 79.62 | 76.40 | 88.76 | -1775.909 eV | 6.34% | 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.