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 | Pccn (56) | 13.406 | 24.064 | 12.006 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 13.322 | 23.474 | 11.712 | 90.00 | 90.00 | 90.00 | -2592.408 eV | 0.92% | Download CIF |
| MACE-OFF | Pccn (56) | 13.343 | 23.477 | 11.757 | 90.00 | 90.00 | 90.00 | -250745.719 kJ/mol | 0.83% | Download CIF |
| UMA Best | Pccn (56) | 13.384 | 23.974 | 11.958 | 90.00 | 90.00 | 90.00 | -2581.176 eV | 0.16% | Download CIF |
| GAFF+MACE | Pccn (56) | 13.238 | 23.932 | 11.492 | 90.00 | 90.00 | 90.00 | -2592.953 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 13.080 | 23.613 | 11.584 | 90.00 | 90.00 | 90.00 | -250745.938 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | Pccn (56) | 13.300 | 24.028 | 11.765 | 90.00 | 90.00 | 90.00 | -2581.118 eV | 0.49% | 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.