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) | 4.739 | 37.186 | 12.233 | 90.00 | 98.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.849 | 35.468 | 12.413 | 90.00 | 99.22 | 90.00 | -1497.171 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 4.686 | 36.500 | 11.712 | 90.00 | 97.68 | 90.00 | -157949.500 kJ/mol | 1.29% | Download CIF |
| UMA | P21/c (14) | 4.857 | 36.588 | 11.839 | 90.00 | 98.81 | 90.00 | -1493.114 eV | 1.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.420 | 37.420 | 13.364 | 90.00 | 107.33 | 90.00 | -1496.201 eV | 3.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.376 | 36.227 | 13.123 | 90.00 | 108.60 | 90.00 | -157948.777 kJ/mol | 3.85% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 4.874 | 36.928 | 11.877 | 90.00 | 99.47 | 90.00 | -1492.904 eV | 1.16% | 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.