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) | 6.375 | 12.090 | 20.465 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.256 | 11.876 | 20.009 | 90.00 | 90.00 | 90.00 | -1111.973 eV | 0.98% | Download CIF |
| MACE-OFF | P212121 (19) | 6.176 | 11.664 | 20.030 | 90.00 | 90.00 | 90.00 | -120752.202 kJ/mol | 1.46% | Download CIF |
| UMA Best | P212121 (19) | 6.310 | 12.001 | 20.446 | 90.00 | 90.00 | 90.00 | -1108.958 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.283 | 11.708 | 20.120 | 90.00 | 90.00 | 90.00 | -1111.909 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.259 | 11.658 | 20.155 | 90.00 | 90.00 | 90.00 | -120752.145 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.398 | 11.900 | 20.065 | 90.00 | 90.00 | 90.00 | -1108.919 eV | 0.65% | 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.