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) | 8.170 | 12.816 | 13.986 | 100.22 | 101.00 | 91.61 | - | - | Download CIF |
| MACE | P-1 (2) | 7.953 | 12.387 | 13.578 | 98.01 | 100.19 | 93.52 | -911.339 eV | 1.94% | Download CIF |
| MACE-OFF | P-1 (2) | 8.052 | 12.143 | 13.310 | 96.68 | 100.07 | 94.57 | -105996.901 kJ/mol | 2.61% | Download CIF |
| UMA Best | P-1 (2) | 8.133 | 12.583 | 13.756 | 98.34 | 100.28 | 92.71 | -906.766 eV | 1.00% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.000 | 12.264 | 13.626 | 98.00 | 100.84 | 93.92 | -911.311 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.144 | 12.248 | 13.071 | 96.65 | 100.05 | 94.20 | -105996.879 kJ/mol | 2.54% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.329 | 12.506 | 13.369 | 97.74 | 100.02 | 94.02 | -906.647 eV | 2.01% | 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.