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 | Pccn (56) | 17.361 | 25.237 | 7.537 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 16.895 | 24.909 | 7.324 | 90.00 | 90.00 | 90.00 | -2194.755 eV | 1.13% | Download CIF |
| MACE-OFF | Pccn (56) | 16.907 | 24.538 | 7.306 | 90.00 | 90.00 | 90.00 | -233085.934 kJ/mol | 1.41% | Download CIF |
| UMA Best | Pccn (56) | 17.387 | 25.209 | 7.489 | 90.00 | 90.00 | 90.00 | -2185.617 eV | 0.15% | Download CIF |
| GAFF+MACE | Pccn (56) | 16.739 | 24.886 | 7.332 | 90.00 | 90.00 | 90.00 | -2194.853 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 17.190 | 24.580 | 7.297 | 90.00 | 90.00 | 90.00 | -233085.785 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | Pccn (56) | 17.352 | 25.057 | 7.364 | 90.00 | 90.00 | 90.00 | -2185.581 eV | 0.51% | 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.