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) | 7.936 | 16.176 | 11.002 | 90.00 | 103.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.718 | 15.989 | 11.005 | 90.00 | 101.71 | 90.00 | -864.242 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 8.012 | 16.133 | 10.600 | 90.00 | 103.80 | 90.00 | -127898.553 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 7.940 | 16.178 | 11.004 | 90.00 | 103.77 | 90.00 | -860.896 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.714 | 15.573 | 11.214 | 90.00 | 100.46 | 90.00 | -864.280 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.892 | 16.192 | 10.645 | 90.00 | 103.87 | 90.00 | -127898.471 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.905 | 16.367 | 10.793 | 90.00 | 103.81 | 90.00 | -860.773 eV | 0.58% | 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.