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) | 8.358 | 9.223 | 17.229 | 90.00 | 109.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.183 | 8.859 | 16.391 | 90.00 | 108.49 | 90.00 | -856.008 eV | 1.93% | Download CIF |
| MACE-OFF | P21/c (14) | 8.222 | 9.011 | 16.951 | 90.00 | 108.94 | 90.00 | -91512.139 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 8.307 | 9.203 | 17.198 | 90.00 | 109.84 | 90.00 | -851.637 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.185 | 8.868 | 16.285 | 90.00 | 108.11 | 90.00 | -856.014 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.246 | 9.053 | 16.457 | 90.00 | 107.94 | 90.00 | -91512.164 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.325 | 9.232 | 16.961 | 90.00 | 109.45 | 90.00 | -851.628 eV | 0.37% | 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.