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 | P212121 (19) | 4.666 | 15.336 | 20.927 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.404 | 16.237 | 20.336 | 90.00 | 90.00 | 90.00 | -992.291 eV | 2.39% | Download CIF |
| MACE-OFF | P212121 (19) | 4.533 | 15.269 | 20.836 | 90.00 | 90.00 | 90.00 | -110013.554 kJ/mol | 0.62% | Download CIF |
| UMA Best | P212121 (19) | 4.594 | 15.476 | 20.989 | 90.00 | 90.00 | 90.00 | -988.872 eV | 0.46% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.360 | 16.970 | 19.875 | 90.00 | 90.00 | 90.00 | -991.579 eV | 3.71% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.344 | 16.253 | 20.065 | 90.00 | 90.00 | 90.00 | -110013.713 kJ/mol | 2.83% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.500 | 16.573 | 20.241 | 90.00 | 90.00 | 90.00 | -988.435 eV | 2.49% | 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.