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) | 7.615 | 14.625 | 15.291 | 94.71 | 101.63 | 90.57 | - | - | Download CIF |
| MACE | P-1 (2) | 7.577 | 14.309 | 15.512 | 94.26 | 102.63 | 91.13 | -1109.136 eV | 0.87% | Download CIF |
| MACE-OFF | P-1 (2) | 7.420 | 14.499 | 15.015 | 95.02 | 101.51 | 91.06 | -122856.792 kJ/mol | 0.96% | Download CIF |
| UMA Best | P-1 (2) | 7.615 | 14.639 | 15.293 | 94.70 | 101.64 | 90.60 | -1105.715 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.560 | 14.253 | 15.581 | 94.16 | 103.22 | 90.93 | -1109.129 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.391 | 14.534 | 15.019 | 94.71 | 102.62 | 90.85 | -122856.800 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.574 | 14.761 | 15.304 | 84.37 | 76.85 | 89.61 | -1105.634 eV | 3.60% | 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.