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) | 11.633 | 15.609 | 22.376 | 90.00 | 108.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.271 | 14.797 | 22.097 | 90.00 | 109.64 | 90.00 | -2489.984 eV | 1.66% | Download CIF |
| MACE-OFF | P21/c (14) | 11.311 | 15.222 | 22.136 | 90.00 | 108.32 | 90.00 | -254815.309 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 11.548 | 15.522 | 22.326 | 90.00 | 108.67 | 90.00 | -2477.317 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.294 | 14.790 | 22.156 | 90.00 | 110.41 | 90.00 | -2489.981 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.199 | 15.215 | 21.884 | 90.00 | 109.69 | 90.00 | -254815.541 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.482 | 15.494 | 22.225 | 90.00 | 108.75 | 90.00 | -2477.216 eV | 0.47% | 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.