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) | 14.938 | 9.344 | 12.027 | 90.00 | 94.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.259 | 9.357 | 11.060 | 90.00 | 91.61 | 90.00 | -1116.104 eV | 2.02% | Download CIF |
| MACE-OFF | P21/c (14) | 14.893 | 9.237 | 11.851 | 90.00 | 95.65 | 90.00 | -144493.626 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21/c (14) | 14.902 | 9.250 | 11.935 | 90.00 | 94.87 | 90.00 | -1111.393 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.286 | 9.346 | 11.182 | 90.00 | 93.06 | 90.00 | -1115.831 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.124 | 9.235 | 11.455 | 90.00 | 92.41 | 90.00 | -144493.709 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.332 | 9.292 | 11.572 | 90.00 | 92.43 | 90.00 | -1111.360 eV | 1.38% | 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.