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) | 5.827 | 7.836 | 11.039 | 90.00 | 102.12 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.985 | 7.208 | 10.719 | 90.00 | 101.83 | 90.00 | -338.952 eV | 2.30% | Download CIF |
| MACE-OFF | P21 (4) | 5.720 | 7.726 | 10.784 | 90.00 | 101.41 | 90.00 | -44380.150 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21 (4) | 5.829 | 7.840 | 11.049 | 90.00 | 102.02 | 90.00 | -337.660 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 5.956 | 7.213 | 10.716 | 90.00 | 101.54 | 90.00 | -338.953 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.708 | 7.769 | 10.625 | 90.00 | 101.72 | 90.00 | -44380.155 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21 (4) | 5.777 | 7.952 | 10.901 | 90.00 | 102.41 | 90.00 | -337.634 eV | 0.63% | 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.