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) | 11.045 | 11.673 | 18.277 | 94.34 | 98.09 | 91.70 | - | - | Download CIF |
| MACE | P-1 (2) | 11.084 | 11.767 | 18.079 | 85.62 | 82.20 | 89.99 | -1601.405 eV | 2.81% | Download CIF |
| MACE-OFF | P-1 (2) | 10.972 | 11.270 | 17.825 | 94.27 | 97.48 | 91.49 | -154438.613 kJ/mol | 1.18% | Download CIF |
| UMA Best | P-1 (2) | 11.052 | 11.676 | 18.281 | 94.32 | 98.08 | 91.69 | -1596.072 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.217 | 11.917 | 17.913 | 83.76 | 79.22 | 84.28 | -1601.500 eV | 4.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.004 | 11.131 | 17.929 | 94.28 | 96.97 | 92.97 | -154438.608 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.173 | 11.407 | 18.561 | 94.24 | 97.95 | 93.77 | -1596.014 eV | 1.05% | 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.