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) | 5.786 | 10.077 | 21.067 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.616 | 10.183 | 20.791 | 90.00 | 90.00 | 90.00 | -900.865 eV | 0.88% | Download CIF |
| MACE-OFF | P212121 (19) | 5.710 | 10.035 | 20.943 | 90.00 | 90.00 | 90.00 | -115959.456 kJ/mol | 0.38% | Download CIF |
| UMA Best | P212121 (19) | 5.815 | 10.091 | 21.168 | 90.00 | 90.00 | 90.00 | -899.870 eV | 0.19% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.582 | 10.154 | 20.914 | 90.00 | 90.00 | 90.00 | -900.848 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.708 | 10.014 | 20.785 | 90.00 | 90.00 | 90.00 | -115959.324 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.837 | 10.047 | 21.055 | 90.00 | 90.00 | 90.00 | -899.700 eV | 0.21% | 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.