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) | 10.483 | 10.541 | 12.261 | 70.78 | 77.32 | 74.38 | - | - | Download CIF |
| MACE | P-1 (2) | 10.433 | 10.492 | 11.994 | 77.20 | 71.12 | 73.19 | -776.815 eV | 1.80% | Download CIF |
| MACE-OFF | P-1 (2) | 10.258 | 10.296 | 11.896 | 71.46 | 77.42 | 75.47 | -84402.044 kJ/mol | 1.41% | Download CIF |
| UMA Best | P-1 (2) | 10.395 | 10.411 | 12.188 | 71.21 | 77.35 | 75.05 | -775.131 eV | 0.55% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.285 | 10.848 | 11.638 | 76.15 | 71.62 | 72.62 | -776.803 eV | 2.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.324 | 10.818 | 11.426 | 73.81 | 71.49 | 73.34 | -84402.045 kJ/mol | 2.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.424 | 10.875 | 11.743 | 74.42 | 71.21 | 73.14 | -775.094 eV | 2.34% | 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.