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) | 8.079 | 8.726 | 27.364 | 90.00 | 106.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.811 | 8.269 | 27.209 | 90.00 | 106.36 | 90.00 | -1269.038 eV | 1.52% | Download CIF |
| MACE-OFF | P21/c (14) | 7.755 | 8.462 | 26.954 | 90.00 | 106.04 | 90.00 | -143661.235 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 8.056 | 8.653 | 27.296 | 90.00 | 107.01 | 90.00 | -1261.775 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.981 | 8.214 | 26.144 | 90.00 | 105.61 | 90.00 | -1269.242 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.148 | 8.193 | 26.094 | 90.00 | 107.15 | 90.00 | -143661.413 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.280 | 8.420 | 26.668 | 90.00 | 105.35 | 90.00 | -1261.428 eV | 1.52% | 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.