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 | C2/m (12) | 14.869 | 6.895 | 16.355 | 90.00 | 99.58 | 90.00 | - | - | Download CIF |
| MACE | C2/m (12) | 14.859 | 7.025 | 15.954 | 90.00 | 99.61 | 90.00 | -1165.909 eV | 0.74% | Download CIF |
| MACE-OFF | C2/m (12) | 14.739 | 6.622 | 15.860 | 90.00 | 99.80 | 90.00 | -110475.785 kJ/mol | 1.33% | Download CIF |
| UMA Best | C2/m (12) | 14.879 | 6.903 | 16.364 | 90.00 | 99.64 | 90.00 | -1161.796 eV | 0.05% | Download CIF |
| GAFF+MACE | C2 (5) | 14.720 | 7.069 | 16.017 | 90.00 | 99.06 | 90.00 | -1165.860 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 14.510 | 6.700 | 15.994 | 90.00 | 99.59 | 90.00 | -110475.651 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | C2 (5) | 14.700 | 6.994 | 16.401 | 90.00 | 99.55 | 90.00 | -1161.679 eV | 0.48% | 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.