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 | P212121 (19) | 6.293 | 11.719 | 15.852 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.192 | 11.650 | 15.874 | 90.00 | 90.00 | 90.00 | -770.220 eV | 0.39% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.301 | 11.557 | 15.846 | 90.00 | 90.00 | 90.00 | -134060.905 kJ/mol | 0.26% | Download CIF |
| UMA | P212121 (19) | 6.266 | 11.834 | 15.933 | 90.00 | 90.00 | 90.00 | -767.007 eV | 0.32% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.203 | 11.660 | 16.014 | 90.00 | 90.00 | 90.00 | -770.105 eV | 0.50% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.291 | 11.488 | 15.758 | 90.00 | 90.00 | 90.00 | -134060.858 kJ/mol | 0.43% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.260 | 11.842 | 15.978 | 90.00 | 90.00 | 90.00 | -766.947 eV | 0.40% | 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.