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 | P21/c (14) | 8.880 | 9.792 | 14.820 | 90.00 | 90.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.124 | 9.123 | 14.959 | 90.00 | 90.50 | 90.00 | -831.200 eV | 1.79% | Download CIF |
| MACE-OFF | P21/c (14) | 8.297 | 9.595 | 14.921 | 90.00 | 90.47 | 90.00 | -105754.710 kJ/mol | 1.58% | Download CIF |
| UMA | P21/c (14) | 8.359 | 9.891 | 14.916 | 90.00 | 91.37 | 90.00 | -828.593 eV | 1.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.085 | 9.166 | 14.919 | 90.00 | 91.23 | 90.00 | -831.197 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.394 | 9.427 | 14.890 | 90.00 | 90.74 | 90.00 | -105754.720 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 8.362 | 9.848 | 14.944 | 90.00 | 90.75 | 90.00 | -828.588 eV | 1.27% | 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.