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) | 6.969 | 8.035 | 15.190 | 84.71 | 77.42 | 87.21 | - | - | Download CIF |
| MACE | P-1 (2) | 6.922 | 7.959 | 14.719 | 86.39 | 77.57 | 88.24 | -559.906 eV | 1.05% | Download CIF |
| MACE-OFF | P-1 (2) | 6.854 | 7.652 | 14.914 | 82.73 | 78.65 | 89.58 | -63231.891 kJ/mol | 1.89% | Download CIF |
| UMA Best | P-1 (2) | 6.901 | 7.984 | 15.113 | 84.86 | 77.38 | 87.45 | -559.339 eV | 0.39% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.061 | 8.051 | 14.297 | 88.64 | 77.36 | 86.88 | -559.917 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.988 | 7.611 | 15.067 | 88.43 | 78.84 | 87.20 | -63231.786 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.825 | 7.974 | 15.134 | 87.69 | 77.82 | 87.53 | -559.329 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.