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) | 7.450 | 8.450 | 11.132 | 107.10 | 91.98 | 109.40 | - | - | Download CIF |
| MACE | P-1 (2) | 7.204 | 7.817 | 10.350 | 73.35 | 84.04 | 72.36 | -399.178 eV | 10.26% | Download CIF |
| MACE-OFF | P-1 (2) | 7.193 | 8.202 | 10.795 | 108.76 | 94.21 | 107.67 | -46770.516 kJ/mol | 2.09% | Download CIF |
| UMA Best | P-1 (2) | 7.401 | 8.400 | 11.055 | 107.08 | 92.40 | 109.31 | -397.944 eV | 0.37% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.293 | 8.305 | 10.267 | 72.60 | 84.91 | 68.46 | -398.982 eV | 9.57% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.173 | 8.438 | 10.451 | 71.89 | 87.87 | 70.06 | -46770.323 kJ/mol | 8.95% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.282 | 8.618 | 10.738 | 72.99 | 86.51 | 69.35 | -397.799 eV | 8.67% | 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.