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) | 11.740 | 11.839 | 16.821 | 90.00 | 109.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.150 | 11.841 | 16.499 | 90.00 | 108.78 | 90.00 | -1457.039 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 11.466 | 11.687 | 16.709 | 90.00 | 110.27 | 90.00 | -172209.818 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 11.743 | 11.842 | 16.825 | 90.00 | 109.77 | 90.00 | -1450.420 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.050 | 11.891 | 16.502 | 90.00 | 106.90 | 90.00 | -1457.038 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.244 | 11.998 | 16.648 | 90.00 | 108.32 | 90.00 | -172209.739 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.396 | 12.075 | 16.671 | 90.00 | 107.80 | 90.00 | -1450.306 eV | 1.15% | 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.