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) | 8.759 | 9.661 | 18.767 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.990 | 9.028 | 18.434 | 90.00 | 90.00 | 90.00 | -1016.433 eV | 2.85% | Download CIF |
| MACE-OFF | P212121 (19) | 8.455 | 9.307 | 18.479 | 90.00 | 90.00 | 90.00 | -98056.169 kJ/mol | 1.44% | Download CIF |
| UMA Best | P212121 (19) | 8.742 | 9.635 | 18.759 | 90.00 | 90.00 | 90.00 | -1012.564 eV | 0.08% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.251 | 8.611 | 18.377 | 90.00 | 90.00 | 90.00 | -1016.364 eV | 3.13% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.786 | 9.069 | 17.807 | 90.00 | 90.00 | 90.00 | -98055.970 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.870 | 9.173 | 18.024 | 90.00 | 90.00 | 90.00 | -1012.373 eV | 1.71% | 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.