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) | 8.614 | 17.185 | 23.176 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.651 | 17.045 | 22.672 | 90.00 | 90.00 | 90.00 | -2191.353 eV | 0.57% | Download CIF |
| MACE-OFF | P212121 (19) | 8.424 | 16.929 | 23.076 | 90.00 | 90.00 | 90.00 | -321760.064 kJ/mol | 0.69% | Download CIF |
| UMA Best | P212121 (19) | 8.616 | 17.189 | 23.181 | 90.00 | 90.00 | 90.00 | -2180.145 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.523 | 16.798 | 23.546 | 90.00 | 90.00 | 90.00 | -2189.603 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.379 | 16.408 | 24.215 | 90.00 | 90.00 | 90.00 | -321760.061 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.607 | 16.864 | 23.615 | 90.00 | 90.00 | 90.00 | -2179.555 eV | 0.64% | 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.