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) | 15.257 | 8.954 | 13.623 | 90.00 | 102.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.847 | 8.807 | 13.434 | 90.00 | 101.93 | 90.00 | -1159.926 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 14.958 | 8.787 | 13.552 | 90.00 | 104.92 | 90.00 | -143003.746 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 15.267 | 8.958 | 13.630 | 90.00 | 102.72 | 90.00 | -1152.040 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.601 | 8.653 | 13.616 | 90.00 | 98.41 | 90.00 | -1159.865 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.534 | 8.769 | 13.631 | 90.00 | 103.63 | 90.00 | -143003.843 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.340 | 8.156 | 14.705 | 90.00 | 97.67 | 90.00 | -1151.818 eV | 3.37% | 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.