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) | 9.260 | 12.892 | 12.777 | 90.00 | 107.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.499 | 13.078 | 12.622 | 90.00 | 105.65 | 90.00 | -974.012 eV | 2.00% | Download CIF |
| MACE-OFF | P21/c (14) | 8.964 | 12.408 | 12.718 | 90.00 | 107.78 | 90.00 | -110276.695 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 9.139 | 12.748 | 12.756 | 90.00 | 107.20 | 90.00 | -970.668 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.521 | 13.045 | 12.621 | 90.00 | 105.57 | 90.00 | -974.008 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.016 | 12.242 | 12.713 | 90.00 | 107.02 | 90.00 | -110276.700 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.158 | 12.543 | 12.676 | 90.00 | 106.17 | 90.00 | -970.701 eV | 0.91% | 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.