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) | 7.191 | 12.811 | 14.745 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.019 | 12.525 | 14.146 | 90.00 | 90.00 | 90.00 | -816.989 eV | 1.45% | Download CIF |
| MACE-OFF | Pbca (61) | 6.995 | 12.420 | 14.607 | 90.00 | 90.00 | 90.00 | -122477.844 kJ/mol | 1.12% | Download CIF |
| UMA Best | Pbca (61) | 7.190 | 12.815 | 14.753 | 90.00 | 90.00 | 90.00 | -813.101 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.024 | 12.528 | 14.135 | 90.00 | 90.00 | 90.00 | -816.985 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.054 | 12.273 | 14.673 | 90.00 | 90.00 | 90.00 | -122477.827 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.166 | 12.681 | 14.653 | 90.00 | 90.00 | 90.00 | -812.927 eV | 0.33% | 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.