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) | 7.301 | 13.854 | 14.575 | 90.84 | 90.33 | 91.94 | - | - | Download CIF |
| MACE | P-1 (2) | 7.377 | 13.559 | 14.458 | 89.31 | 89.21 | 87.49 | -984.469 eV | 1.32% | Download CIF |
| MACE-OFF | P-1 (2) | 7.081 | 13.749 | 14.329 | 91.05 | 90.65 | 91.97 | -111730.789 kJ/mol | 0.96% | Download CIF |
| UMA Best | P-1 (2) | 7.299 | 13.850 | 14.577 | 90.85 | 90.34 | 91.92 | -980.106 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.228 | 13.424 | 14.907 | 87.87 | 88.00 | 87.90 | -984.345 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.942 | 13.595 | 14.742 | 89.65 | 89.02 | 87.44 | -111730.807 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.118 | 13.603 | 15.038 | 89.50 | 88.74 | 87.81 | -980.090 eV | 1.90% | 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.