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) | 8.738 | 6.241 | 10.299 | 90.00 | 90.72 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 9.215 | 6.353 | 10.978 | 90.00 | 90.01 | 90.00 | -278.897 eV | 2.38% | Download CIF |
| MACE-OFF | P21 (4) | 8.967 | 5.949 | 9.536 | 90.00 | 92.39 | 90.00 | -50232.757 kJ/mol | 2.61% | Download CIF |
| UMA | P21 (4) | 8.826 | 6.270 | 10.278 | 90.00 | 90.89 | 90.00 | -336.321 eV | 0.29% | Download CIF |
| GAFF+MACE | P21 (4) | 8.759 | 6.410 | 10.158 | 90.00 | 91.22 | 90.00 | -339.009 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.538 | 6.162 | 10.231 | 90.00 | 90.33 | 90.00 | -50232.344 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA Best | P21 (4) | 8.751 | 6.304 | 10.321 | 90.00 | 90.75 | 90.00 | -336.246 eV | 0.23% | 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.