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 | C2/c (15) | 10.373 | 11.590 | 7.976 | 90.00 | 108.14 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 10.265 | 11.356 | 7.892 | 90.00 | 107.89 | 90.00 | -652.964 eV | 0.71% | Download CIF |
| MACE-OFF | C2/c (15) | 10.177 | 11.406 | 7.896 | 90.00 | 108.37 | 90.00 | -86730.355 kJ/mol | 0.77% | Download CIF |
| UMA Best | C2/c (15) | 10.503 | 11.671 | 8.064 | 90.00 | 108.18 | 90.00 | -650.390 eV | 0.51% | Download CIF |
| GAFF+MACE | C2/c (15) | 10.233 | 11.371 | 7.887 | 90.00 | 107.88 | 90.00 | -326.471 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 10.178 | 11.405 | 7.920 | 90.00 | 108.54 | 90.00 | -43365.167 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | C2/c (15) | 10.574 | 11.622 | 8.118 | 90.00 | 109.18 | 90.00 | -325.198 eV | 0.76% | 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.