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 | C2/c (15) | 11.763 | 10.521 | 11.450 | 90.00 | 92.85 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 11.562 | 10.512 | 11.043 | 90.00 | 92.03 | 90.00 | -979.976 eV | 0.97% | Download CIF |
| MACE-OFF | C2/c (15) | 11.778 | 10.382 | 11.077 | 90.00 | 91.77 | 90.00 | -132292.675 kJ/mol | 0.88% | Download CIF |
| UMA Best | C2/c (15) | 11.765 | 10.521 | 11.450 | 90.00 | 92.84 | 90.00 | -975.067 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 11.490 | 10.560 | 11.080 | 90.00 | 92.03 | 90.00 | -489.985 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 11.802 | 10.299 | 11.139 | 90.00 | 92.02 | 90.00 | -66146.338 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | C2/c (15) | 11.601 | 10.513 | 11.659 | 90.00 | 93.40 | 90.00 | -487.514 eV | 0.60% | 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.