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) | 8.736 | 11.265 | 12.184 | 65.61 | 87.60 | 69.76 | - | - | Download CIF |
| MACE | P-1 (2) | 8.657 | 11.000 | 12.120 | 65.80 | 88.45 | 70.50 | -661.922 eV | 0.80% | Download CIF |
| MACE-OFF | P-1 (2) | 8.558 | 11.100 | 12.055 | 64.86 | 88.13 | 70.46 | -80871.823 kJ/mol | 0.94% | Download CIF |
| UMA Best | P-1 (2) | 8.739 | 11.274 | 12.191 | 65.57 | 87.60 | 69.77 | -659.212 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.658 | 10.688 | 12.237 | 113.38 | 92.82 | 108.01 | -662.035 eV | 9.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.625 | 10.928 | 12.130 | 114.86 | 90.14 | 109.08 | -80871.824 kJ/mol | 9.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.783 | 11.071 | 12.291 | 65.19 | 89.74 | 70.63 | -659.181 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.