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) | 9.746 | 12.117 | 11.378 | 90.00 | 98.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.243 | 11.733 | 11.348 | 90.00 | 100.08 | 90.00 | -901.749 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 9.541 | 11.846 | 11.245 | 90.00 | 97.37 | 90.00 | -117820.390 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 9.715 | 12.115 | 11.343 | 90.00 | 98.96 | 90.00 | -897.030 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.356 | 11.444 | 11.320 | 90.00 | 100.23 | 90.00 | -901.916 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.553 | 11.786 | 11.214 | 90.00 | 94.44 | 90.00 | -117820.401 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.772 | 12.206 | 11.028 | 90.00 | 95.48 | 90.00 | -896.978 eV | 0.99% | 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.