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 | P-1 (2) | 9.634 | 10.068 | 22.411 | 86.94 | 78.05 | 89.89 | - | - | Download CIF |
| MACE | P-1 (2) | 9.614 | 9.647 | 21.702 | 102.62 | 90.33 | 90.17 | -1430.102 eV | 3.87% | Download CIF |
| MACE-OFF | P-1 (2) | 9.394 | 9.963 | 22.099 | 85.77 | 78.42 | 89.95 | -182016.346 kJ/mol | 0.97% | Download CIF |
| UMA Best | P-1 (2) | 9.702 | 10.134 | 22.530 | 87.09 | 78.05 | 89.90 | -1426.129 eV | 0.33% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.325 | 9.784 | 22.681 | 87.64 | 78.24 | 89.97 | -1428.937 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.284 | 9.469 | 23.444 | 101.39 | 90.45 | 90.23 | -182015.910 kJ/mol | 4.88% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.742 | 9.748 | 23.577 | 88.78 | 78.37 | 89.81 | -1425.823 eV | 1.79% | 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.