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) | 13.763 | 11.450 | 20.729 | 90.00 | 104.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.773 | 11.322 | 20.442 | 90.00 | 105.83 | 90.00 | -2101.577 eV | 0.51% | Download CIF |
| MACE-OFF | P21/c (14) | 13.704 | 11.227 | 20.485 | 90.00 | 106.07 | 90.00 | -202651.832 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 13.765 | 11.399 | 20.594 | 90.00 | 105.64 | 90.00 | -2093.259 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.010 | 11.153 | 20.031 | 90.00 | 106.78 | 90.00 | -2101.851 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.801 | 11.062 | 20.067 | 90.00 | 106.26 | 90.00 | -202651.984 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.003 | 11.361 | 20.089 | 90.00 | 105.16 | 90.00 | -2093.124 eV | 0.96% | 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.