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) | 10.855 | 11.043 | 8.593 | 90.00 | 105.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.875 | 11.008 | 8.305 | 90.00 | 105.36 | 90.00 | -637.191 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 8.939 | 10.749 | 10.358 | 90.00 | 107.14 | 90.00 | -71582.407 kJ/mol | 6.94% | Download CIF |
| UMA Best | P21/c (14) | 10.843 | 11.031 | 8.506 | 90.00 | 105.97 | 90.00 | -634.259 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.722 | 10.914 | 8.146 | 90.00 | 102.36 | 90.00 | -637.102 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.941 | 10.596 | 8.449 | 90.00 | 110.22 | 90.00 | -72346.819 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.802 | 10.907 | 8.557 | 90.00 | 104.96 | 90.00 | -633.865 eV | 0.42% | 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.