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) | 9.935 | 11.405 | 25.325 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.908 | 11.380 | 25.261 | 90.00 | 90.00 | 90.00 | -1935.924 eV | 0.12% | Download CIF |
| MACE-OFF | P212121 (19) | 9.761 | 11.067 | 24.837 | 90.00 | 90.00 | 90.00 | -184340.960 kJ/mol | 1.11% | Download CIF |
| UMA Best | P212121 (19) | 9.935 | 11.400 | 25.323 | 90.00 | 90.00 | 90.00 | -1930.632 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.899 | 11.194 | 25.022 | 90.00 | 90.00 | 90.00 | -1935.707 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.874 | 11.218 | 25.011 | 90.00 | 90.00 | 90.00 | -184340.607 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.933 | 11.330 | 25.202 | 90.00 | 90.00 | 90.00 | -1930.530 eV | 0.19% | 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.