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) | 4.438 | 10.319 | 20.970 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.270 | 10.246 | 20.859 | 90.00 | 90.00 | 90.00 | -657.005 eV | 0.84% | Download CIF |
| MACE-OFF | P212121 (19) | 4.430 | 10.184 | 19.746 | 90.00 | 90.00 | 90.00 | -84586.118 kJ/mol | 1.22% | Download CIF |
| UMA Best | P212121 (19) | 4.445 | 10.333 | 20.990 | 90.00 | 90.00 | 90.00 | -654.812 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.227 | 10.193 | 21.284 | 90.00 | 90.00 | 90.00 | -656.971 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.434 | 10.155 | 19.801 | 90.00 | 90.00 | 90.00 | -84586.106 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.353 | 10.158 | 22.346 | 90.00 | 90.00 | 90.00 | -654.593 eV | 1.67% | 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.