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 | Pna21 (33) | 13.958 | 13.134 | 4.011 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.947 | 13.004 | 4.032 | 90.00 | 90.00 | 90.00 | -490.367 eV | 0.27% | Download CIF |
| MACE-OFF | Pna21 (33) | 14.409 | 12.977 | 3.776 | 90.00 | 90.00 | 90.00 | -68240.621 kJ/mol | 1.72% | Download CIF |
| UMA Best | Pna21 (33) | 13.959 | 13.140 | 4.011 | 90.00 | 90.00 | 90.00 | -487.845 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.072 | 12.935 | 4.043 | 90.00 | 90.00 | 90.00 | -490.371 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.460 | 13.048 | 3.765 | 90.00 | 90.00 | 90.00 | -68240.623 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.243 | 13.220 | 3.885 | 90.00 | 90.00 | 90.00 | -487.823 eV | 0.97% | 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.