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) | 11.379 | 11.393 | 12.283 | 90.00 | 94.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.784 | 10.884 | 11.123 | 90.00 | 99.51 | 90.00 | -992.893 eV | 3.34% | Download CIF |
| MACE-OFF | P21/c (14) | 10.976 | 11.038 | 12.038 | 90.00 | 93.77 | 90.00 | -110432.348 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 11.382 | 11.396 | 12.285 | 90.00 | 94.87 | 90.00 | -988.354 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.197 | 10.747 | 11.641 | 90.00 | 90.46 | 90.00 | -992.722 eV | 2.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.909 | 10.959 | 11.950 | 90.00 | 93.08 | 90.00 | -110432.445 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.145 | 11.181 | 12.160 | 90.00 | 93.34 | 90.00 | -988.408 eV | 0.96% | 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.