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) | 14.006 | 5.140 | 41.985 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.746 | 5.264 | 41.513 | 90.00 | 90.00 | 90.00 | -2033.945 eV | 0.90% | Download CIF |
| MACE-OFF | Pna21 (33) | 13.978 | 5.066 | 41.401 | 90.00 | 90.00 | 90.00 | -255923.258 kJ/mol | 0.51% | Download CIF |
| UMA Best | Pna21 (33) | 14.026 | 5.149 | 42.058 | 90.00 | 90.00 | 90.00 | -2029.975 eV | 0.08% | Download CIF |
| GAFF+MACE | Pna21 (33) | 13.607 | 5.117 | 42.139 | 90.00 | 90.00 | 90.00 | -2033.639 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 13.687 | 4.939 | 42.454 | 90.00 | 90.00 | 90.00 | -255922.994 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | Pna21 (33) | 13.904 | 5.043 | 43.167 | 90.00 | 90.00 | 90.00 | -2029.632 eV | 0.91% | 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.