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) | 8.456 | 14.269 | 11.693 | 90.00 | 128.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.152 | 14.365 | 11.026 | 90.00 | 126.56 | 90.00 | -742.376 eV | 1.87% | Download CIF |
| MACE-OFF | P21/c (14) | 8.301 | 13.864 | 11.636 | 90.00 | 129.28 | 90.00 | -92444.967 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 8.455 | 14.272 | 11.696 | 90.00 | 128.76 | 90.00 | -740.455 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.160 | 14.360 | 11.029 | 90.00 | 126.61 | 90.00 | -742.372 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.346 | 13.850 | 11.522 | 90.00 | 128.74 | 90.00 | -92444.959 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.432 | 14.189 | 11.660 | 90.00 | 128.42 | 90.00 | -740.323 eV | 0.22% | 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.