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) | 9.755 | 15.833 | 12.318 | 90.00 | 98.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.716 | 15.374 | 11.931 | 90.00 | 102.85 | 90.00 | -1221.155 eV | 1.51% | Download CIF |
| MACE-OFF | P21/c (14) | 9.515 | 15.507 | 12.029 | 90.00 | 99.20 | 90.00 | -115163.185 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 9.676 | 15.727 | 12.271 | 90.00 | 98.98 | 90.00 | -1214.998 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.524 | 15.786 | 11.844 | 90.00 | 101.79 | 90.00 | -1220.850 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.367 | 15.856 | 11.791 | 90.00 | 99.74 | 90.00 | -115163.128 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.482 | 16.059 | 12.033 | 90.00 | 99.11 | 90.00 | -1214.730 eV | 1.18% | 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.