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) | 11.799 | 27.892 | 9.873 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 11.647 | 26.979 | 10.372 | 90.00 | 90.00 | 90.00 | -2084.428 eV | 1.60% | Download CIF |
| MACE-OFF | Pccn (56) | 11.583 | 27.458 | 9.668 | 90.00 | 90.00 | 90.00 | -260812.951 kJ/mol | 0.91% | Download CIF |
| UMA Best | Pccn (56) | 11.819 | 28.014 | 9.967 | 90.00 | 90.00 | 90.00 | -2072.134 eV | 0.26% | Download CIF |
| GAFF+MACE | Pccn (56) | 11.536 | 26.727 | 10.595 | 90.00 | 90.00 | 90.00 | -2084.603 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 11.583 | 27.236 | 9.694 | 90.00 | 90.00 | 90.00 | -260813.034 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | Pccn (56) | 11.703 | 27.616 | 10.096 | 90.00 | 90.00 | 90.00 | -2072.044 eV | 0.68% | 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.