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) | 10.263 | 9.086 | 20.049 | 90.00 | 111.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.079 | 8.958 | 20.206 | 90.00 | 112.80 | 90.00 | -1140.330 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 10.104 | 8.879 | 19.827 | 90.00 | 111.21 | 90.00 | -145039.872 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 10.265 | 9.088 | 20.054 | 90.00 | 111.57 | 90.00 | -1138.222 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.986 | 8.881 | 20.574 | 90.00 | 113.48 | 90.00 | -1140.352 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.067 | 8.800 | 19.869 | 90.00 | 110.93 | 90.00 | -145039.874 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.280 | 9.017 | 19.895 | 90.00 | 111.80 | 90.00 | -1138.227 eV | 0.30% | 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.