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) | 5.683 | 14.542 | 20.147 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.659 | 14.430 | 19.714 | 90.00 | 90.00 | 90.00 | -1145.326 eV | 0.56% | Download CIF |
| MACE-OFF | P212121 (19) | 5.577 | 14.346 | 19.824 | 90.00 | 90.00 | 90.00 | -128495.126 kJ/mol | 0.80% | Download CIF |
| UMA Best | P212121 (19) | 5.684 | 14.550 | 20.152 | 90.00 | 90.00 | 90.00 | -1144.881 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.595 | 14.384 | 19.775 | 90.00 | 90.00 | 90.00 | -1145.273 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.521 | 14.423 | 19.927 | 90.00 | 90.00 | 90.00 | -128495.020 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.620 | 14.533 | 20.213 | 90.00 | 90.00 | 90.00 | -1144.761 eV | 0.25% | 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.