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) | 7.909 | 9.626 | 10.582 | 89.14 | 85.49 | 74.58 | - | - | Download CIF |
| MACE | P-1 (2) | 7.829 | 9.582 | 10.502 | 89.12 | 85.64 | 74.78 | -503.064 eV | 0.40% | Download CIF |
| MACE-OFF | P-1 (2) | 7.710 | 9.516 | 10.362 | 88.04 | 84.60 | 75.59 | -58164.318 kJ/mol | 1.24% | Download CIF |
| UMA Best | P-1 (2) | 7.912 | 9.635 | 10.587 | 89.10 | 85.48 | 74.58 | -501.890 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.314 | 9.326 | 10.050 | 89.37 | 79.80 | 77.71 | -503.130 eV | 3.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.216 | 9.300 | 10.114 | 86.65 | 82.28 | 75.61 | -58163.955 kJ/mol | 2.57% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.337 | 9.536 | 10.355 | 87.45 | 82.77 | 74.92 | -501.633 eV | 1.86% | 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.