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) | 5.758 | 8.445 | 13.470 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 5.809 | 8.410 | 13.562 | 90.00 | 90.00 | 90.00 | -430.974 eV | 0.33% | Download CIF |
| MACE-OFF | Pbca (61) | 5.739 | 8.445 | 12.109 | 90.00 | 90.00 | 90.00 | -65455.986 kJ/mol | 1.74% | Download CIF |
| UMA Best | Pbca (61) | 5.756 | 8.447 | 13.470 | 90.00 | 90.00 | 90.00 | -432.701 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 5.799 | 8.564 | 13.238 | 90.00 | 90.00 | 90.00 | -430.879 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 5.538 | 8.729 | 11.922 | 90.00 | 90.00 | 90.00 | -65455.871 kJ/mol | 3.11% | Download CIF |
| GAFF+UMA | Pbca (61) | 5.742 | 8.681 | 13.170 | 90.00 | 90.00 | 90.00 | -432.634 eV | 0.88% | 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.