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) | 13.628 | 5.931 | 18.759 | 90.00 | 105.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.299 | 5.889 | 18.227 | 90.00 | 106.97 | 90.00 | -973.968 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 13.252 | 5.804 | 18.230 | 90.00 | 105.95 | 90.00 | -103939.442 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 13.553 | 5.904 | 18.627 | 90.00 | 105.90 | 90.00 | -971.374 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.919 | 6.053 | 18.289 | 90.00 | 107.61 | 90.00 | -973.991 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.050 | 5.895 | 18.150 | 90.00 | 105.94 | 90.00 | -103939.447 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.208 | 6.067 | 18.630 | 90.00 | 106.37 | 90.00 | -971.319 eV | 1.05% | 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.