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 | P2/c (13) | 13.769 | 13.089 | 19.999 | 90.00 | 131.43 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 13.941 | 12.615 | 20.298 | 90.00 | 132.55 | 90.00 | -1798.378 eV | 1.17% | Download CIF |
| MACE-OFF | P2/c (13) | 13.499 | 13.072 | 19.888 | 90.00 | 132.14 | 90.00 | -235366.427 kJ/mol | 0.51% | Download CIF |
| UMA Best | P2/c (13) | 13.784 | 13.079 | 20.034 | 90.00 | 131.47 | 90.00 | -1794.135 eV | 0.06% | Download CIF |
| GAFF+MACE | P2/c (13) | 13.869 | 12.618 | 20.315 | 90.00 | 132.41 | 90.00 | -1798.385 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 13.363 | 13.126 | 19.760 | 90.00 | 131.62 | 90.00 | -235366.424 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P2/c (13) | 13.676 | 13.038 | 19.887 | 90.00 | 131.01 | 90.00 | -1793.519 eV | 0.31% | 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.