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) | 13.214 | 14.666 | 20.377 | 90.00 | 102.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.214 | 14.429 | 20.476 | 90.00 | 104.79 | 90.00 | -2501.033 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 13.177 | 14.453 | 20.373 | 90.00 | 102.75 | 90.00 | -280817.000 kJ/mol | 0.30% | Download CIF |
| UMA Best | P21/c (14) | 13.219 | 14.666 | 20.386 | 90.00 | 102.84 | 90.00 | -2491.822 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.901 | 14.071 | 21.273 | 90.00 | 111.32 | 90.00 | -2501.542 eV | 3.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.214 | 14.165 | 20.272 | 90.00 | 104.75 | 90.00 | -280817.168 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.279 | 14.605 | 20.590 | 90.00 | 105.39 | 90.00 | -2491.507 eV | 0.56% | 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.