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) | 4.819 | 22.234 | 11.400 | 90.00 | 93.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.743 | 23.037 | 10.913 | 90.00 | 94.77 | 90.00 | -829.675 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 4.772 | 21.875 | 11.002 | 90.00 | 94.29 | 90.00 | -95400.985 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 4.801 | 22.214 | 11.380 | 90.00 | 93.44 | 90.00 | -826.795 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.783 | 22.934 | 10.850 | 90.00 | 94.73 | 90.00 | -829.624 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.833 | 22.004 | 10.683 | 90.00 | 94.33 | 90.00 | -95401.007 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.914 | 22.429 | 10.916 | 90.00 | 94.14 | 90.00 | -826.695 eV | 1.25% | 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.