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 | P21212 (18) | 16.433 | 30.672 | 7.424 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 16.197 | 30.083 | 7.468 | 90.00 | 90.00 | 90.00 | -2485.804 eV | 0.66% | Download CIF |
| MACE-OFF | P21212 (18) | 16.067 | 30.065 | 7.218 | 90.00 | 90.00 | 90.00 | -273831.495 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21212 (18) | 16.431 | 30.675 | 7.424 | 90.00 | 90.00 | 90.00 | -2475.805 eV | 0.01% | Download CIF |
| GAFF+MACE | P21212 (18) | 16.192 | 28.726 | 7.583 | 90.00 | 90.00 | 90.00 | -2486.661 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 16.436 | 29.851 | 7.200 | 90.00 | 90.00 | 90.00 | -273831.386 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21212 (18) | 16.669 | 30.462 | 7.355 | 90.00 | 90.00 | 90.00 | -2475.521 eV | 0.51% | 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.