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) | 6.408 | 11.809 | 12.790 | 109.64 | 91.51 | 94.30 | - | - | Download CIF |
| MACE | P-1 (2) | 6.566 | 11.361 | 12.760 | 108.68 | 92.03 | 94.14 | -631.031 eV | 1.24% | Download CIF |
| MACE-OFF | P-1 (2) | 6.368 | 11.629 | 12.430 | 110.84 | 90.42 | 94.52 | -67518.159 kJ/mol | 1.06% | Download CIF |
| UMA Best | P-1 (2) | 6.414 | 11.817 | 12.800 | 109.64 | 91.45 | 94.32 | -629.165 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.408 | 11.289 | 13.987 | 112.91 | 95.86 | 92.63 | -630.591 eV | 3.15% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.168 | 11.570 | 13.554 | 113.95 | 92.51 | 92.60 | -67518.035 kJ/mol | 2.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.219 | 11.744 | 13.932 | 112.15 | 93.43 | 92.84 | -629.045 eV | 2.62% | 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.