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) | 5.754 | 26.725 | 7.623 | 90.00 | 108.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.990 | 25.087 | 7.409 | 90.00 | 104.86 | 90.00 | -733.181 eV | 2.47% | Download CIF |
| MACE-OFF | P21/c (14) | 5.677 | 25.546 | 7.507 | 90.00 | 108.89 | 90.00 | -81194.162 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 5.757 | 26.738 | 7.627 | 90.00 | 108.05 | 90.00 | -730.942 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.981 | 25.109 | 7.398 | 90.00 | 103.81 | 90.00 | -733.169 eV | 2.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.704 | 25.389 | 7.457 | 90.00 | 106.93 | 90.00 | -81194.156 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.663 | 26.322 | 7.523 | 90.00 | 105.80 | 90.00 | -730.905 eV | 0.94% | 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.