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) | 7.502 | 7.858 | 15.475 | 94.82 | 96.88 | 117.05 | - | - | Download CIF |
| MACE | P-1 (2) | 7.292 | 7.725 | 15.144 | 96.88 | 94.50 | 116.42 | -532.838 eV | 1.57% | Download CIF |
| MACE-OFF | P-1 (2) | 7.389 | 7.629 | 15.230 | 95.70 | 96.98 | 116.65 | -72397.960 kJ/mol | 1.13% | Download CIF |
| UMA Best | P-1 (2) | 7.507 | 7.860 | 15.484 | 94.84 | 96.85 | 117.08 | -529.863 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.208 | 7.976 | 13.996 | 90.57 | 100.04 | 108.39 | -532.743 eV | 3.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.391 | 7.752 | 14.128 | 90.50 | 100.48 | 108.87 | -72397.865 kJ/mol | 3.41% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.471 | 8.092 | 14.350 | 91.42 | 99.05 | 106.52 | -529.664 eV | 3.27% | 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.