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) | 7.499 | 17.152 | 11.765 | 90.00 | 122.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.091 | 16.803 | 11.955 | 90.00 | 120.47 | 90.00 | -858.220 eV | 1.69% | Download CIF |
| MACE-OFF | P21/c (14) | 7.304 | 16.504 | 11.650 | 90.00 | 124.39 | 90.00 | -95527.825 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 7.497 | 16.954 | 11.720 | 90.00 | 123.94 | 90.00 | -853.309 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.975 | 16.850 | 12.128 | 90.00 | 120.43 | 90.00 | -858.221 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.901 | 16.385 | 12.183 | 90.00 | 122.79 | 90.00 | -95527.404 kJ/mol | 2.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.978 | 16.994 | 12.436 | 90.00 | 122.69 | 90.00 | -852.959 eV | 2.29% | 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.