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) | 11.553 | 21.960 | 6.961 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 11.314 | 21.057 | 6.724 | 90.00 | 90.00 | 90.00 | -1148.207 eV | 1.60% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.222 | 22.057 | 6.486 | 90.00 | 90.00 | 90.00 | -140709.061 kJ/mol | 1.69% | Download CIF |
| UMA Best | Pna21 (33) | 11.558 | 21.973 | 6.961 | 90.00 | 90.00 | 90.00 | -1143.337 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.354 | 21.097 | 6.711 | 90.00 | 90.00 | 90.00 | -1148.207 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.272 | 22.193 | 6.440 | 90.00 | 90.00 | 90.00 | -140708.963 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.550 | 22.118 | 6.678 | 90.00 | 90.00 | 90.00 | -1143.366 eV | 0.80% | 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.