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) | 8.207 | 5.659 | 15.962 | 90.00 | 111.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.035 | 5.542 | 16.077 | 90.00 | 112.24 | 90.00 | -473.117 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 7.921 | 5.595 | 15.679 | 90.00 | 109.51 | 90.00 | -56005.893 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 8.211 | 5.664 | 15.979 | 90.00 | 111.17 | 90.00 | -470.762 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.595 | 6.137 | 16.984 | 90.00 | 107.91 | 90.00 | -473.460 eV | 6.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.175 | 5.834 | 16.726 | 90.00 | 110.86 | 90.00 | -56005.845 kJ/mol | 3.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.369 | 5.984 | 16.998 | 90.00 | 111.89 | 90.00 | -470.628 eV | 3.81% | 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.