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) | 8.150 | 11.390 | 21.501 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.033 | 10.850 | 20.816 | 90.00 | 90.00 | 90.00 | -1317.863 eV | 1.56% | Download CIF |
| MACE-OFF | P212121 (19) | 7.941 | 11.029 | 20.891 | 90.00 | 90.00 | 90.00 | -133563.922 kJ/mol | 1.43% | Download CIF |
| UMA Best | P212121 (19) | 8.105 | 11.364 | 21.366 | 90.00 | 90.00 | 90.00 | -1313.265 eV | 0.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.145 | 10.667 | 20.911 | 90.00 | 90.00 | 90.00 | -1317.743 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.999 | 10.713 | 21.165 | 90.00 | 90.00 | 90.00 | -133563.805 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.188 | 10.823 | 21.502 | 90.00 | 90.00 | 90.00 | -1313.190 eV | 0.91% | 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.