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 (4) | 8.320 | 6.700 | 11.140 | 90.00 | 101.00 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.979 | 6.975 | 11.194 | 90.00 | 107.42 | 90.00 | -408.663 eV | 2.04% | Download CIF |
| MACE-OFF | P21/m (11) | 7.640 | 5.993 | 10.022 | 90.00 | 100.49 | 90.00 | -40184.854 kJ/mol | 4.84% | Download CIF |
| UMA Best | P21 (4) | 8.307 | 6.705 | 11.149 | 90.00 | 101.03 | 90.00 | -407.074 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 8.079 | 6.952 | 10.962 | 90.00 | 103.21 | 90.00 | -408.518 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.187 | 6.766 | 11.036 | 90.00 | 101.94 | 90.00 | -40720.713 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P21 (4) | 8.280 | 6.798 | 11.173 | 90.00 | 101.39 | 90.00 | -407.048 eV | 0.41% | 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.