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 | P212121 (19) | 10.309 | 14.270 | 18.743 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.994 | 13.716 | 18.107 | 90.00 | 90.00 | 90.00 | -1725.838 eV | 1.72% | Download CIF |
| MACE-OFF | P212121 (19) | 10.065 | 13.538 | 18.613 | 90.00 | 90.00 | 90.00 | -220055.039 kJ/mol | 1.36% | Download CIF |
| UMA Best | P212121 (19) | 10.259 | 14.161 | 18.683 | 90.00 | 90.00 | 90.00 | -1719.667 eV | 0.26% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.019 | 13.711 | 18.094 | 90.00 | 90.00 | 90.00 | -1725.828 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.030 | 13.575 | 18.663 | 90.00 | 90.00 | 90.00 | -220055.064 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.156 | 14.102 | 18.631 | 90.00 | 90.00 | 90.00 | -1720.018 eV | 0.54% | 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.