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 | P21 (4) | 7.793 | 9.484 | 10.214 | 90.00 | 109.29 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.518 | 9.529 | 9.423 | 90.00 | 106.72 | 90.00 | -479.787 eV | 2.20% | Download CIF |
| MACE-OFF | P21 (4) | 7.533 | 9.176 | 10.167 | 90.00 | 108.94 | 90.00 | -55149.028 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21 (4) | 7.795 | 9.472 | 10.234 | 90.00 | 109.36 | 90.00 | -477.111 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 7.493 | 9.664 | 9.352 | 90.00 | 107.38 | 90.00 | -479.789 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.601 | 9.234 | 9.904 | 90.00 | 108.80 | 90.00 | -55149.025 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21 (4) | 7.891 | 9.293 | 10.085 | 90.00 | 108.01 | 90.00 | -477.050 eV | 0.87% | 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.