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 (4) | 8.408 | 16.399 | 12.089 | 90.00 | 108.71 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.339 | 16.044 | 11.920 | 90.00 | 109.27 | 90.00 | -1041.693 eV | 0.78% | Download CIF |
| MACE-OFF | P21 (4) | 8.336 | 16.126 | 11.963 | 90.00 | 108.53 | 90.00 | -125801.765 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21 (4) | 8.426 | 16.439 | 12.117 | 90.00 | 108.77 | 90.00 | -1039.092 eV | 0.12% | Download CIF |
| GAFF+MACE | P21 (4) | 8.390 | 15.666 | 12.016 | 90.00 | 109.73 | 90.00 | -1041.711 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.344 | 16.221 | 11.964 | 90.00 | 108.86 | 90.00 | -125801.741 kJ/mol | 0.49% | Download CIF |
| GAFF+UMA | P21 (4) | 8.416 | 16.673 | 12.094 | 90.00 | 108.81 | 90.00 | -1039.005 eV | 0.31% | 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.