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) | 11.315 | 15.629 | 19.419 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.367 | 14.809 | 19.305 | 90.00 | 90.00 | 90.00 | -2320.788 eV | 1.05% | Download CIF |
| MACE-OFF | P212121 (19) | 11.092 | 15.217 | 18.944 | 90.00 | 90.00 | 90.00 | -253767.693 kJ/mol | 1.18% | Download CIF |
| UMA Best | P212121 (19) | 11.289 | 15.610 | 19.286 | 90.00 | 90.00 | 90.00 | -2313.874 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.380 | 14.776 | 19.370 | 90.00 | 90.00 | 90.00 | -2320.786 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.101 | 15.109 | 19.012 | 90.00 | 90.00 | 90.00 | -253767.694 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.257 | 15.292 | 19.405 | 90.00 | 90.00 | 90.00 | -2313.610 eV | 0.46% | 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.