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 | P-1 (2) | 10.609 | 10.949 | 12.925 | 85.49 | 67.92 | 79.85 | - | - | Download CIF |
| MACE | P-1 (2) | 10.667 | 10.790 | 12.138 | 70.82 | 87.74 | 83.50 | -961.340 eV | 4.88% | Download CIF |
| MACE-OFF | P-1 (2) | 10.489 | 10.875 | 12.079 | 82.90 | 68.63 | 78.21 | -93609.346 kJ/mol | 1.85% | Download CIF |
| UMA Best | P-1 (2) | 10.579 | 10.895 | 12.842 | 84.98 | 67.78 | 79.58 | -955.710 eV | 0.32% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.647 | 10.919 | 11.924 | 89.42 | 72.67 | 87.80 | -961.157 eV | 2.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.559 | 10.910 | 11.747 | 87.86 | 72.36 | 86.62 | -93608.912 kJ/mol | 2.91% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.671 | 10.967 | 12.073 | 88.72 | 72.39 | 87.58 | -955.487 eV | 2.65% | 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.