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/m (11) | 8.488 | 6.718 | 11.755 | 90.00 | 108.39 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 8.471 | 6.893 | 11.523 | 90.00 | 110.10 | 90.00 | -448.360 eV | 0.96% | Download CIF |
| MACE-OFF | P21/m (11) | 8.400 | 6.732 | 11.668 | 90.00 | 108.44 | 90.00 | -45809.079 kJ/mol | 0.34% | Download CIF |
| UMA Best | P21/m (11) | 8.501 | 6.742 | 11.782 | 90.00 | 108.36 | 90.00 | -447.601 eV | 0.12% | Download CIF |
| GAFF+MACE | P21 (4) | 8.572 | 7.171 | 11.386 | 90.00 | 111.50 | 90.00 | -448.619 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.428 | 6.672 | 11.824 | 90.00 | 110.56 | 90.00 | -45809.032 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | P21 (4) | 8.549 | 6.742 | 11.951 | 90.00 | 110.70 | 90.00 | -447.571 eV | 0.67% | 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.