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 | P212121 (19) | 7.217 | 12.947 | 19.301 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.276 | 12.435 | 19.056 | 90.00 | 90.00 | 90.00 | -1190.890 eV | 1.01% | Download CIF |
| MACE-OFF | P212121 (19) | 7.165 | 12.832 | 19.230 | 90.00 | 90.00 | 90.00 | -144693.286 kJ/mol | 0.33% | Download CIF |
| UMA Best | P212121 (19) | 7.218 | 12.953 | 19.313 | 90.00 | 90.00 | 90.00 | -1186.992 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.825 | 11.578 | 19.029 | 90.00 | 90.00 | 90.00 | -1191.056 eV | 3.40% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.357 | 12.231 | 19.275 | 90.00 | 90.00 | 90.00 | -144693.254 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.637 | 11.998 | 19.852 | 90.00 | 90.00 | 90.00 | -1186.512 eV | 2.67% | 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.