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 | P21/m (11) | 6.958 | 5.964 | 8.536 | 90.00 | 106.59 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 6.482 | 6.080 | 8.893 | 90.00 | 105.58 | 90.00 | -211.087 eV | 2.26% | Download CIF |
| MACE-OFF | P21/m (11) | 6.662 | 5.793 | 8.430 | 90.00 | 107.53 | 90.00 | -35382.122 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21/m (11) | 6.989 | 6.017 | 8.639 | 90.00 | 106.72 | 90.00 | -210.118 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/m (11) | 6.472 | 6.080 | 8.916 | 90.00 | 105.41 | 90.00 | -211.085 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P21/m (11) | 6.714 | 5.810 | 8.229 | 90.00 | 108.56 | 90.00 | -35382.124 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21/m (11) | 6.989 | 6.076 | 8.600 | 90.00 | 107.43 | 90.00 | -210.116 eV | 0.59% | 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.