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) | 9.735 | 5.800 | 15.953 | 90.00 | 106.37 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.576 | 5.690 | 15.728 | 90.00 | 106.16 | 90.00 | -574.011 eV | 0.84% | Download CIF |
| MACE-OFF | P21 (4) | 9.554 | 5.666 | 15.753 | 90.00 | 105.92 | 90.00 | -74598.887 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21 (4) | 9.746 | 5.806 | 15.968 | 90.00 | 106.38 | 90.00 | -572.049 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 9.960 | 5.533 | 15.494 | 90.00 | 107.54 | 90.00 | -573.964 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.830 | 5.590 | 15.722 | 90.00 | 107.92 | 90.00 | -74598.798 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21 (4) | 10.133 | 5.753 | 15.881 | 90.00 | 107.94 | 90.00 | -571.995 eV | 1.03% | 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.