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 | P-1 (2) | 7.445 | 11.759 | 12.355 | 108.34 | 104.01 | 100.25 | - | - | Download CIF |
| MACE | P-1 (2) | 7.462 | 11.338 | 12.222 | 107.11 | 103.97 | 99.22 | -643.571 eV | 1.03% | Download CIF |
| MACE-OFF | P-1 (2) | 7.274 | 11.440 | 12.136 | 106.90 | 104.36 | 101.28 | -82916.878 kJ/mol | 1.39% | Download CIF |
| UMA Best | P-1 (2) | 7.439 | 11.767 | 12.359 | 108.24 | 104.06 | 100.30 | -641.062 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.407 | 11.233 | 12.066 | 106.63 | 102.66 | 97.20 | -643.570 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.292 | 11.496 | 12.177 | 106.06 | 106.36 | 102.74 | -82916.780 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.493 | 11.820 | 12.366 | 107.03 | 105.23 | 102.70 | -640.890 eV | 0.67% | 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.