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) | 10.065 | 10.512 | 30.696 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.861 | 10.057 | 29.817 | 90.00 | 90.00 | 90.00 | -2137.018 eV | 1.54% | Download CIF |
| MACE-OFF | P212121 (19) | 9.819 | 10.253 | 30.368 | 90.00 | 90.00 | 90.00 | -245018.330 kJ/mol | 1.00% | Download CIF |
| UMA Best | P212121 (19) | 10.067 | 10.514 | 30.702 | 90.00 | 90.00 | 90.00 | -2128.710 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.493 | 10.032 | 29.150 | 90.00 | 90.00 | 90.00 | -2136.488 eV | 2.55% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.827 | 10.159 | 30.149 | 90.00 | 90.00 | 90.00 | -245017.903 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.034 | 10.386 | 30.512 | 90.00 | 90.00 | 90.00 | -2128.044 eV | 0.35% | 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.