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) | 6.732 | 7.855 | 10.996 | 79.08 | 84.32 | 64.64 | - | - | Download CIF |
| MACE | P-1 (2) | 6.580 | 7.641 | 10.673 | 97.37 | 92.80 | 112.67 | -345.567 eV | 8.25% | Download CIF |
| MACE-OFF Best | P-1 (2) | 6.732 | 7.828 | 10.515 | 79.04 | 84.15 | 64.54 | -44577.296 kJ/mol | 0.82% | Download CIF |
| UMA | P-1 (2) | 6.683 | 7.834 | 10.961 | 96.03 | 95.79 | 114.93 | -344.236 eV | 7.51% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.520 | 7.484 | 10.512 | 96.05 | 91.32 | 113.67 | -345.608 eV | 8.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.672 | 7.513 | 10.809 | 79.51 | 89.22 | 64.52 | -44577.153 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.684 | 7.545 | 11.055 | 79.96 | 89.28 | 65.18 | -344.112 eV | 1.46% | 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.