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 | P21 (4) | 6.993 | 7.546 | 14.094 | 90.00 | 94.58 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.891 | 7.384 | 13.867 | 90.00 | 95.39 | 90.00 | -522.595 eV | 0.94% | Download CIF |
| MACE-OFF | P21 (4) | 6.904 | 7.331 | 14.016 | 90.00 | 94.47 | 90.00 | -55063.770 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21 (4) | 6.994 | 7.548 | 14.102 | 90.00 | 94.58 | 90.00 | -520.056 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 6.837 | 7.350 | 13.879 | 90.00 | 95.51 | 90.00 | -522.580 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.827 | 7.332 | 13.935 | 90.00 | 94.82 | 90.00 | -55063.722 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21 (4) | 6.881 | 7.530 | 14.052 | 90.00 | 94.53 | 90.00 | -520.014 eV | 0.35% | 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.