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) | 5.428 | 12.998 | 23.744 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.028 | 12.830 | 24.748 | 90.00 | 90.00 | 90.00 | -1140.263 eV | 2.15% | Download CIF |
| MACE-OFF | P212121 (19) | 5.384 | 12.992 | 23.423 | 90.00 | 90.00 | 90.00 | -132496.095 kJ/mol | 0.37% | Download CIF |
| UMA Best | P212121 (19) | 5.432 | 13.012 | 23.769 | 90.00 | 90.00 | 90.00 | -1135.482 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.612 | 12.854 | 27.053 | 90.00 | 90.00 | 90.00 | -1140.101 eV | 5.01% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.613 | 13.021 | 27.438 | 90.00 | 90.00 | 90.00 | -132495.651 kJ/mol | 5.13% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.658 | 13.059 | 27.904 | 90.00 | 90.00 | 90.00 | -1135.140 eV | 5.36% | 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.