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 | Pbca (61) | 9.786 | 10.495 | 16.786 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.304 | 10.523 | 16.418 | 90.00 | 90.00 | 90.00 | -1159.796 eV | 1.23% | Download CIF |
| MACE-OFF | Pbca (61) | 9.368 | 10.405 | 16.781 | 90.00 | 90.00 | 90.00 | -140724.122 kJ/mol | 0.86% | Download CIF |
| UMA Best | Pbca (61) | 9.716 | 10.478 | 16.787 | 90.00 | 90.00 | 90.00 | -1156.913 eV | 0.15% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.463 | 10.078 | 16.839 | 90.00 | 90.00 | 90.00 | -1159.724 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.330 | 10.208 | 17.000 | 90.00 | 90.00 | 90.00 | -140724.215 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.678 | 10.198 | 17.118 | 90.00 | 90.00 | 90.00 | -1156.622 eV | 0.98% | 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.