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) | 14.969 | 10.015 | 6.373 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 14.516 | 10.182 | 6.214 | 90.00 | 90.00 | 90.00 | -607.920 eV | 1.20% | Download CIF |
| MACE-OFF | Pna21 (33) | 14.944 | 9.900 | 6.275 | 90.00 | 90.00 | 90.00 | -115573.381 kJ/mol | 0.48% | Download CIF |
| UMA | Pna21 (33) | 15.233 | 10.076 | 6.418 | 90.00 | 90.00 | 90.00 | -602.926 eV | 0.51% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.494 | 10.214 | 6.204 | 90.00 | 90.00 | 90.00 | -607.922 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF Best | Pna21 (33) | 15.013 | 9.949 | 6.289 | 90.00 | 90.00 | 90.00 | -115573.264 kJ/mol | 0.38% | Download CIF |
| GAFF+UMA | Pna21 (33) | 15.266 | 10.035 | 6.405 | 90.00 | 90.00 | 90.00 | -602.886 eV | 0.45% | 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.