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 | P43 (78) | 9.186 | 9.186 | 34.690 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43 (78) | 8.823 | 8.823 | 34.879 | 90.00 | 90.00 | 90.00 | -1868.359 eV | 1.41% | Download CIF |
| MACE-OFF | P43 (78) | 9.064 | 9.064 | 33.179 | 90.00 | 90.00 | 90.00 | -209957.075 kJ/mol | 1.17% | Download CIF |
| UMA Best | P43 (78) | 9.185 | 9.185 | 34.281 | 90.00 | 90.00 | 90.00 | -1860.861 eV | 0.20% | Download CIF |
| GAFF+MACE | P43 (78) | 8.823 | 8.823 | 34.348 | 90.00 | 90.00 | 90.00 | -1868.597 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P43 (78) | 8.948 | 8.948 | 33.504 | 90.00 | 90.00 | 90.00 | -209957.063 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P43 (78) | 9.003 | 9.003 | 34.122 | 90.00 | 90.00 | 90.00 | -1860.837 eV | 0.94% | 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.