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 | P21/c (14) | 12.814 | 7.126 | 17.070 | 90.00 | 121.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.069 | 7.117 | 16.084 | 90.00 | 120.48 | 90.00 | -876.947 eV | 1.38% | Download CIF |
| MACE-OFF | P21/c (14) | 12.321 | 6.966 | 16.019 | 90.00 | 123.34 | 90.00 | -100916.971 kJ/mol | 2.24% | Download CIF |
| UMA | P21/c (14) | 13.101 | 7.097 | 16.648 | 90.00 | 120.55 | 90.00 | -873.269 eV | 0.91% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.932 | 6.842 | 16.547 | 90.00 | 121.29 | 90.00 | -880.144 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.685 | 6.987 | 16.726 | 90.00 | 122.02 | 90.00 | -101852.094 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 12.747 | 7.072 | 17.086 | 90.00 | 121.80 | 90.00 | -875.375 eV | 0.28% | 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.