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) | 7.169 | 7.769 | 11.860 | 85.47 | 88.42 | 75.37 | - | - | Download CIF |
| MACE | P-1 (2) | 7.288 | 7.783 | 10.634 | 82.92 | 85.44 | 76.39 | -423.875 eV | 2.64% | Download CIF |
| MACE-OFF | P-1 (2) | 7.087 | 7.672 | 11.585 | 81.78 | 87.47 | 75.60 | -56987.010 kJ/mol | 1.24% | Download CIF |
| UMA Best | P-1 (2) | 7.176 | 7.775 | 11.871 | 85.45 | 88.36 | 75.34 | -421.905 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.370 | 7.851 | 10.495 | 83.29 | 85.10 | 75.95 | -423.886 eV | 3.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.148 | 7.419 | 11.914 | 81.74 | 89.35 | 75.29 | -56987.012 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.366 | 7.490 | 12.101 | 95.29 | 90.06 | 105.22 | -421.896 eV | 5.22% | 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.