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) | 10.127 | 10.618 | 18.064 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.884 | 10.421 | 17.792 | 90.00 | 90.00 | 90.00 | -1311.696 eV | 0.96% | Download CIF |
| MACE-OFF | P212121 (19) | 9.732 | 10.492 | 17.753 | 90.00 | 90.00 | 90.00 | -119193.877 kJ/mol | 1.13% | Download CIF |
| UMA Best | P212121 (19) | 10.128 | 10.621 | 18.070 | 90.00 | 90.00 | 90.00 | -1308.046 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.629 | 10.728 | 17.959 | 90.00 | 90.00 | 90.00 | -1311.241 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.546 | 10.786 | 17.882 | 90.00 | 90.00 | 90.00 | -119193.784 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.830 | 10.888 | 18.069 | 90.00 | 90.00 | 90.00 | -1307.924 eV | 0.92% | 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.