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) | 16.916 | 10.446 | 14.316 | 90.00 | 90.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.482 | 10.088 | 14.454 | 90.00 | 91.36 | 90.00 | -1756.865 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 16.730 | 10.387 | 14.213 | 90.00 | 91.63 | 90.00 | -139249.002 kJ/mol | 0.48% | Download CIF |
| UMA Best | P21/c (14) | 16.919 | 10.448 | 14.318 | 90.00 | 90.77 | 90.00 | -1751.622 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.309 | 10.200 | 14.560 | 90.00 | 92.86 | 90.00 | -1756.593 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.352 | 10.298 | 14.550 | 90.00 | 93.10 | 90.00 | -139248.997 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.542 | 10.362 | 14.674 | 90.00 | 92.04 | 90.00 | -1751.468 eV | 1.04% | 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.