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) | 4.906 | 16.938 | 11.463 | 90.00 | 98.65 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 4.906 | 16.938 | 11.463 | 90.00 | 98.65 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 4.933 | 16.369 | 11.273 | 90.00 | 99.62 | 90.00 | -79859.295 kJ/mol | 1.02% | Download CIF |
| UMA | P21/c (14) | 4.896 | 17.070 | 11.473 | 90.00 | 98.86 | 90.00 | -601.293 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.838 | 16.247 | 11.377 | 90.00 | 97.06 | 90.00 | -603.246 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.974 | 16.704 | 10.754 | 90.00 | 102.70 | 90.00 | -79859.265 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.921 | 17.450 | 11.186 | 90.00 | 100.70 | 90.00 | -601.269 eV | 1.15% | 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.