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) | 5.673 | 14.165 | 20.076 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.351 | 13.525 | 19.958 | 90.00 | 90.00 | 90.00 | -1042.328 eV | 1.80% | Download CIF |
| MACE-OFF | P212121 (19) | 5.404 | 13.870 | 19.798 | 90.00 | 90.00 | 90.00 | -114559.420 kJ/mol | 1.37% | Download CIF |
| UMA Best | P212121 (19) | 5.567 | 14.070 | 19.972 | 90.00 | 90.00 | 90.00 | -1037.576 eV | 0.51% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.346 | 13.520 | 19.972 | 90.00 | 90.00 | 90.00 | -1042.332 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.446 | 13.893 | 19.809 | 90.00 | 90.00 | 90.00 | -114559.334 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.548 | 13.946 | 19.934 | 90.00 | 90.00 | 90.00 | -1037.531 eV | 0.74% | 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.