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) | 7.798 | 16.466 | 12.498 | 90.00 | 106.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.795 | 16.179 | 12.231 | 90.00 | 107.61 | 90.00 | -1075.810 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 7.915 | 16.021 | 12.007 | 90.00 | 107.72 | 90.00 | -116000.334 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 7.801 | 16.473 | 12.502 | 90.00 | 106.63 | 90.00 | -1070.245 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.193 | 16.625 | 11.406 | 90.00 | 107.66 | 90.00 | -1075.617 eV | 2.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.097 | 16.573 | 11.605 | 90.00 | 106.23 | 90.00 | -116000.041 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.236 | 16.794 | 11.756 | 90.00 | 107.31 | 90.00 | -1070.035 eV | 2.32% | 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.