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) | 13.560 | 4.739 | 14.140 | 90.00 | 118.18 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 13.088 | 4.329 | 13.773 | 90.00 | 116.76 | 90.00 | -550.930 eV | 2.59% | Download CIF |
| MACE-OFF | P21 (4) | 13.435 | 4.730 | 13.762 | 90.00 | 118.49 | 90.00 | -65143.928 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21 (4) | 13.572 | 4.739 | 14.154 | 90.00 | 118.20 | 90.00 | -548.419 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 13.558 | 4.366 | 13.764 | 90.00 | 119.03 | 90.00 | -550.316 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 13.559 | 4.666 | 14.051 | 90.00 | 118.71 | 90.00 | -65143.824 kJ/mol | 0.41% | Download CIF |
| GAFF+UMA | P21 (4) | 13.885 | 4.680 | 14.014 | 90.00 | 117.90 | 90.00 | -548.289 eV | 0.78% | 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.