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) | 12.430 | 4.829 | 11.943 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 12.171 | 4.737 | 11.922 | 90.00 | 90.00 | 90.00 | -461.767 eV | 0.69% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.704 | 4.770 | 12.054 | 90.00 | 90.00 | 90.00 | -78041.660 kJ/mol | 1.33% | Download CIF |
| UMA Best | Pna21 (33) | 12.440 | 4.831 | 11.959 | 90.00 | 90.00 | 90.00 | -458.968 eV | 0.04% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.975 | 4.776 | 11.972 | 90.00 | 90.00 | 90.00 | -461.769 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.080 | 5.093 | 11.964 | 90.00 | 90.00 | 90.00 | -78041.667 kJ/mol | 2.75% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.239 | 4.944 | 11.890 | 90.00 | 90.00 | 90.00 | -458.967 eV | 0.73% | 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.