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) | 7.330 | 7.908 | 16.087 | 84.51 | 89.78 | 81.05 | - | - | Download CIF |
| MACE | P-1 (2) | 7.163 | 8.063 | 14.817 | 82.58 | 82.65 | 89.61 | -597.152 eV | 3.66% | Download CIF |
| MACE-OFF | P-1 (2) | 7.130 | 7.683 | 15.645 | 95.73 | 90.47 | 97.37 | -72434.691 kJ/mol | 4.00% | Download CIF |
| UMA Best | P-1 (2) | 7.331 | 7.904 | 16.073 | 84.55 | 89.85 | 81.09 | -594.050 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.151 | 8.079 | 14.807 | 82.40 | 82.70 | 89.64 | -597.158 eV | 3.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.186 | 7.673 | 15.616 | 82.52 | 86.86 | 82.59 | -72434.642 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.358 | 7.809 | 15.889 | 82.86 | 86.72 | 82.59 | -594.003 eV | 1.06% | 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.