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) | 9.683 | 16.048 | 19.692 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.304 | 15.755 | 19.526 | 90.00 | 90.00 | 90.00 | -2016.137 eV | 1.10% | Download CIF |
| MACE-OFF | P212121 (19) | 9.476 | 15.789 | 19.390 | 90.00 | 90.00 | 90.00 | -210644.522 kJ/mol | 0.88% | Download CIF |
| UMA Best | P212121 (19) | 9.684 | 16.051 | 19.696 | 90.00 | 90.00 | 90.00 | -2007.251 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.227 | 15.834 | 19.639 | 90.00 | 90.00 | 90.00 | -2016.102 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.311 | 15.898 | 19.773 | 90.00 | 90.00 | 90.00 | -210644.442 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.435 | 16.088 | 20.131 | 90.00 | 90.00 | 90.00 | -2006.913 eV | 0.84% | 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.