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) | 7.292 | 15.007 | 8.974 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 7.565 | 14.294 | 8.975 | 90.00 | 90.00 | 90.00 | -709.403 eV | 1.42% | Download CIF |
| MACE-OFF | Pna21 (33) | 7.191 | 14.689 | 8.708 | 90.00 | 90.00 | 90.00 | -81068.425 kJ/mol | 1.08% | Download CIF |
| UMA | Pna21 (33) | 7.247 | 14.941 | 8.953 | 90.00 | 90.00 | 90.00 | -705.826 eV | 0.22% | Download CIF |
| GAFF+MACE | Pna21 (33) | 7.616 | 14.339 | 8.920 | 90.00 | 90.00 | 90.00 | -709.396 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 7.194 | 14.678 | 8.624 | 90.00 | 90.00 | 90.00 | -81068.413 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA Best | Pna21 (33) | 7.294 | 15.008 | 8.881 | 90.00 | 90.00 | 90.00 | -705.711 eV | 0.18% | 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.