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) | 11.664 | 5.267 | 17.782 | 90.00 | 121.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.026 | 5.206 | 17.741 | 90.00 | 119.65 | 90.00 | -574.713 eV | 0.95% | Download CIF |
| MACE-OFF Best | P21/c (14) | 11.727 | 5.245 | 17.380 | 90.00 | 120.70 | 90.00 | -109104.122 kJ/mol | 0.63% | Download CIF |
| UMA | P21/c (14) | 11.838 | 5.367 | 18.092 | 90.00 | 121.53 | 90.00 | -571.450 eV | 0.88% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.530 | 5.369 | 16.258 | 90.00 | 107.08 | 90.00 | -574.559 eV | 3.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.697 | 5.246 | 17.121 | 90.00 | 119.51 | 90.00 | -109104.115 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.577 | 5.456 | 17.033 | 90.00 | 114.56 | 90.00 | -571.262 eV | 2.09% | 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.