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) | 7.671 | 25.275 | 13.420 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.647 | 25.094 | 13.417 | 90.00 | 90.00 | 90.00 | -1783.200 eV | 0.18% | Download CIF |
| MACE-OFF | Pbca (61) | 7.549 | 24.716 | 13.089 | 90.00 | 90.00 | 90.00 | -187519.338 kJ/mol | 1.05% | Download CIF |
| UMA Best | Pbca (61) | 7.654 | 25.241 | 13.384 | 90.00 | 90.00 | 90.00 | -1776.715 eV | 0.10% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.720 | 24.496 | 13.610 | 90.00 | 90.00 | 90.00 | -1783.219 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.640 | 24.768 | 12.913 | 90.00 | 90.00 | 90.00 | -187519.293 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.755 | 25.345 | 13.136 | 90.00 | 90.00 | 90.00 | -1776.610 eV | 0.58% | 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.