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) | 6.031 | 16.418 | 22.933 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.897 | 16.569 | 21.947 | 90.00 | 90.00 | 90.00 | -1484.615 eV | 1.24% | Download CIF |
| MACE-OFF | P212121 (19) | 5.896 | 16.161 | 22.673 | 90.00 | 90.00 | 90.00 | -159668.685 kJ/mol | 0.82% | Download CIF |
| UMA Best | P212121 (19) | 6.033 | 16.422 | 22.947 | 90.00 | 90.00 | 90.00 | -1480.701 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.912 | 16.710 | 21.824 | 90.00 | 90.00 | 90.00 | -1484.664 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.940 | 16.147 | 22.719 | 90.00 | 90.00 | 90.00 | -159668.631 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.117 | 16.338 | 22.839 | 90.00 | 90.00 | 90.00 | -1480.640 eV | 0.39% | 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.