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) | 6.244 | 12.033 | 12.768 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.913 | 11.703 | 13.080 | 90.00 | 90.00 | 90.00 | -653.109 eV | 1.75% | Download CIF |
| MACE-OFF | P212121 (19) | 6.151 | 11.964 | 12.550 | 90.00 | 90.00 | 90.00 | -74229.040 kJ/mol | 0.63% | Download CIF |
| UMA Best | P212121 (19) | 6.232 | 12.033 | 12.747 | 90.00 | 90.00 | 90.00 | -649.098 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.961 | 11.662 | 12.907 | 90.00 | 90.00 | 90.00 | -652.985 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.135 | 11.954 | 12.512 | 90.00 | 90.00 | 90.00 | -74229.013 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.208 | 12.012 | 12.584 | 90.00 | 90.00 | 90.00 | -649.090 eV | 0.37% | 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.