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/c (14) | 5.196 | 10.781 | 24.007 | 90.00 | 90.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.003 | 10.773 | 24.170 | 90.00 | 91.14 | 90.00 | -899.167 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 5.087 | 10.558 | 23.496 | 90.00 | 90.45 | 90.00 | -103279.909 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 5.197 | 10.784 | 24.013 | 90.00 | 90.27 | 90.00 | -895.812 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.899 | 10.815 | 24.422 | 90.00 | 90.83 | 90.00 | -899.195 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.153 | 10.236 | 23.649 | 90.00 | 90.62 | 90.00 | -103279.902 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.267 | 10.400 | 23.886 | 90.00 | 90.39 | 90.00 | -895.779 eV | 0.91% | 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.