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 | C2/c (15) | 31.688 | 6.767 | 13.146 | 90.00 | 106.55 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.941 | 6.526 | 13.893 | 90.00 | 109.60 | 90.00 | -1887.806 eV | 1.96% | Download CIF |
| MACE-OFF | C2/c (15) | 30.958 | 6.729 | 12.868 | 90.00 | 106.87 | 90.00 | -211417.405 kJ/mol | 0.86% | Download CIF |
| UMA Best | C2/c (15) | 31.694 | 6.769 | 13.147 | 90.00 | 106.54 | 90.00 | -1878.440 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 31.378 | 6.844 | 13.535 | 90.00 | 111.05 | 90.00 | -1887.375 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 30.551 | 6.742 | 12.781 | 90.00 | 106.05 | 90.00 | -211417.529 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | C2/c (15) | 31.422 | 6.899 | 13.051 | 90.00 | 109.57 | 90.00 | -1878.223 eV | 0.86% | 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.