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) | 4.795 | 9.875 | 14.926 | 90.00 | 99.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.978 | 9.306 | 14.854 | 90.00 | 97.66 | 90.00 | -467.777 eV | 1.84% | Download CIF |
| MACE-OFF | P21/c (14) | 4.887 | 8.840 | 15.308 | 90.00 | 102.40 | 90.00 | -65883.540 kJ/mol | 2.77% | Download CIF |
| UMA Best | P21/c (14) | 4.798 | 9.879 | 14.953 | 90.00 | 99.45 | 90.00 | -466.573 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.135 | 8.889 | 14.996 | 90.00 | 98.22 | 90.00 | -467.805 eV | 3.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.887 | 8.835 | 15.321 | 90.00 | 102.46 | 90.00 | -65883.541 kJ/mol | 2.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.869 | 9.585 | 15.170 | 90.00 | 100.38 | 90.00 | -466.549 eV | 1.11% | 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.