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 | P212121 (19) | 5.308 | 14.029 | 25.162 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.284 | 13.466 | 25.160 | 90.00 | 90.00 | 90.00 | -1263.829 eV | 0.75% | Download CIF |
| MACE-OFF | P212121 (19) | 5.240 | 13.834 | 24.831 | 90.00 | 90.00 | 90.00 | -153628.998 kJ/mol | 0.67% | Download CIF |
| UMA Best | P212121 (19) | 5.312 | 14.043 | 25.187 | 90.00 | 90.00 | 90.00 | -1257.434 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.217 | 13.538 | 25.357 | 90.00 | 90.00 | 90.00 | -1263.799 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.133 | 14.008 | 25.007 | 90.00 | 90.00 | 90.00 | -153628.826 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.211 | 14.530 | 25.237 | 90.00 | 90.00 | 90.00 | -1257.289 eV | 0.95% | 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.