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) | 5.971 | 5.976 | 23.602 | 96.51 | 94.96 | 94.39 | - | - | Download CIF |
| MACE | P-1 (2) | 5.900 | 5.934 | 23.078 | 96.70 | 96.23 | 93.51 | -566.989 eV | 0.90% | Download CIF |
| MACE-OFF | P-1 (2) | 5.984 | 6.006 | 23.096 | 96.25 | 95.70 | 94.51 | -81624.871 kJ/mol | 0.58% | Download CIF |
| UMA Best | P-1 (2) | 5.995 | 5.996 | 23.731 | 96.59 | 94.96 | 94.54 | -563.295 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.900 | 5.938 | 23.011 | 96.84 | 96.65 | 93.07 | -566.994 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.969 | 5.991 | 23.059 | 95.88 | 96.88 | 94.27 | -81624.822 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.953 | 5.969 | 23.951 | 84.17 | 83.10 | 85.22 | -563.252 eV | 3.41% | 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.