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) | 8.813 | 12.720 | 12.919 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.537 | 12.385 | 12.752 | 90.00 | 90.00 | 90.00 | -912.888 eV | 1.18% | Download CIF |
| MACE-OFF | P212121 (19) | 8.708 | 12.433 | 12.678 | 90.00 | 90.00 | 90.00 | -111918.742 kJ/mol | 0.88% | Download CIF |
| UMA Best | P212121 (19) | 8.819 | 12.724 | 12.926 | 90.00 | 90.00 | 90.00 | -910.468 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.555 | 12.460 | 12.551 | 90.00 | 90.00 | 90.00 | -912.999 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.714 | 12.233 | 12.554 | 90.00 | 90.00 | 90.00 | -111918.826 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.832 | 12.708 | 12.763 | 90.00 | 90.00 | 90.00 | -910.432 eV | 0.25% | 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.