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) | 8.896 | 8.893 | 12.255 | 90.00 | 110.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.563 | 9.301 | 11.950 | 90.00 | 107.15 | 90.00 | -593.478 eV | 2.14% | Download CIF |
| MACE-OFF | P21/c (14) | 8.840 | 8.826 | 12.025 | 90.00 | 109.60 | 90.00 | -94671.300 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 8.942 | 8.927 | 12.301 | 90.00 | 110.81 | 90.00 | -590.507 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.474 | 9.422 | 11.789 | 90.00 | 105.59 | 90.00 | -593.493 eV | 2.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.032 | 8.600 | 11.936 | 90.00 | 112.24 | 90.00 | -94671.256 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.133 | 8.994 | 12.152 | 90.00 | 113.55 | 90.00 | -590.445 eV | 1.03% | 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.