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) | 4.769 | 20.442 | 24.294 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.716 | 20.285 | 24.036 | 90.00 | 90.00 | 90.00 | -1611.628 eV | 0.49% | Download CIF |
| MACE-OFF | P212121 (19) | 4.593 | 20.241 | 24.341 | 90.00 | 90.00 | 90.00 | -192842.289 kJ/mol | 0.81% | Download CIF |
| UMA Best | P212121 (19) | 4.769 | 20.448 | 24.305 | 90.00 | 90.00 | 90.00 | -1607.622 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.421 | 20.883 | 24.433 | 90.00 | 90.00 | 90.00 | -1611.629 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.355 | 20.883 | 24.526 | 90.00 | 90.00 | 90.00 | -192842.350 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.554 | 21.169 | 24.587 | 90.00 | 90.00 | 90.00 | -1607.343 eV | 1.55% | 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.