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) | 7.896 | 6.792 | 21.130 | 90.00 | 110.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.828 | 6.763 | 20.883 | 90.00 | 110.76 | 90.00 | -719.276 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 7.833 | 6.779 | 20.142 | 90.00 | 110.77 | 90.00 | -97347.901 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 7.912 | 6.799 | 21.153 | 90.00 | 110.38 | 90.00 | -715.303 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.209 | 6.216 | 20.532 | 90.00 | 108.29 | 90.00 | -719.065 eV | 2.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.157 | 6.280 | 20.267 | 90.00 | 109.05 | 90.00 | -97347.914 kJ/mol | 2.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.458 | 6.240 | 20.980 | 90.00 | 108.40 | 90.00 | -715.118 eV | 2.84% | 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.