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) | 8.286 | 11.834 | 12.549 | 110.52 | 107.44 | 90.89 | - | - | Download CIF |
| MACE | P-1 (2) | 8.263 | 11.762 | 12.272 | 71.03 | 71.44 | 89.61 | -721.733 eV | 7.63% | Download CIF |
| MACE-OFF | P-1 (2) | 8.054 | 11.673 | 12.327 | 110.21 | 107.31 | 91.80 | -70780.086 kJ/mol | 1.11% | Download CIF |
| UMA Best | P-1 (2) | 8.290 | 11.841 | 12.554 | 110.50 | 107.42 | 90.91 | -718.367 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.253 | 11.856 | 11.971 | 108.19 | 107.07 | 90.53 | -721.705 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.068 | 11.766 | 12.184 | 109.94 | 107.02 | 92.42 | -70780.091 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.271 | 11.882 | 12.395 | 109.62 | 106.96 | 91.63 | -718.360 eV | 0.50% | 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.