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) | 15.346 | 6.091 | 13.784 | 90.00 | 102.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.031 | 5.771 | 13.586 | 90.00 | 104.05 | 90.00 | -851.432 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 15.413 | 5.796 | 13.123 | 90.00 | 105.28 | 90.00 | -99154.682 kJ/mol | 1.97% | Download CIF |
| UMA Best | P21/c (14) | 15.410 | 5.960 | 13.662 | 90.00 | 102.24 | 90.00 | -848.392 eV | 0.59% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.126 | 6.153 | 13.031 | 90.00 | 109.13 | 90.00 | -850.934 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.147 | 6.476 | 12.560 | 90.00 | 111.13 | 90.00 | -99154.341 kJ/mol | 3.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.062 | 6.534 | 12.967 | 90.00 | 108.08 | 90.00 | -848.218 eV | 3.06% | 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.