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) | 13.763 | 10.728 | 14.784 | 90.00 | 104.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.885 | 10.633 | 14.742 | 90.00 | 108.89 | 90.00 | -1402.737 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 13.604 | 10.433 | 14.399 | 90.00 | 105.46 | 90.00 | -158148.134 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 13.767 | 10.729 | 14.788 | 90.00 | 104.30 | 90.00 | -1397.766 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.011 | 10.625 | 14.896 | 90.00 | 110.04 | 90.00 | -1402.570 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.722 | 10.314 | 14.697 | 90.00 | 108.56 | 90.00 | -158147.936 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.901 | 10.518 | 15.248 | 90.00 | 108.41 | 90.00 | -1397.573 eV | 1.40% | 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.