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) | 7.256 | 12.813 | 8.963 | 90.00 | 104.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.370 | 12.614 | 9.126 | 90.00 | 106.19 | 90.00 | -527.855 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 7.272 | 12.683 | 8.815 | 90.00 | 104.61 | 90.00 | -68342.452 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21/c (14) | 7.250 | 12.812 | 8.955 | 90.00 | 104.88 | 90.00 | -525.952 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.390 | 12.619 | 9.152 | 90.00 | 106.83 | 90.00 | -527.843 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.470 | 12.705 | 8.483 | 90.00 | 103.60 | 90.00 | -68342.482 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.318 | 12.907 | 8.774 | 90.00 | 103.96 | 90.00 | -525.931 eV | 0.71% | 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.