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) | 6.027 | 18.116 | 23.771 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.906 | 17.902 | 23.602 | 90.00 | 90.00 | 90.00 | -1774.012 eV | 0.65% | Download CIF |
| MACE-OFF | P212121 (19) | 5.911 | 17.944 | 23.390 | 90.00 | 90.00 | 90.00 | -181805.811 kJ/mol | 0.75% | Download CIF |
| UMA Best | P212121 (19) | 6.028 | 18.118 | 23.775 | 90.00 | 90.00 | 90.00 | -1765.787 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.871 | 17.767 | 23.736 | 90.00 | 90.00 | 90.00 | -1774.064 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.891 | 17.804 | 23.490 | 90.00 | 90.00 | 90.00 | -181805.802 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.001 | 18.025 | 23.637 | 90.00 | 90.00 | 90.00 | -1765.545 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.