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) | 4.718 | 12.423 | 19.626 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.862 | 11.333 | 18.347 | 90.00 | 90.00 | 90.00 | -740.538 eV | 3.06% | Download CIF |
| MACE-OFF | P212121 (19) | 4.483 | 12.224 | 19.738 | 90.00 | 90.00 | 90.00 | -97053.230 kJ/mol | 1.19% | Download CIF |
| UMA Best | P212121 (19) | 4.696 | 12.385 | 19.652 | 90.00 | 90.00 | 90.00 | -737.709 eV | 0.15% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.642 | 12.150 | 19.305 | 90.00 | 90.00 | 90.00 | -740.176 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.444 | 12.660 | 19.920 | 90.00 | 90.00 | 90.00 | -97053.128 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.499 | 12.764 | 20.016 | 90.00 | 90.00 | 90.00 | -737.599 eV | 1.56% | 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.