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) | 13.103 | 6.891 | 10.198 | 90.00 | 108.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.083 | 6.899 | 10.134 | 90.00 | 108.64 | 90.00 | -570.350 eV | 0.18% | Download CIF |
| MACE-OFF | P21/c (14) | 12.773 | 6.724 | 9.928 | 90.00 | 106.76 | 90.00 | -74403.860 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 13.107 | 6.892 | 10.205 | 90.00 | 108.22 | 90.00 | -569.997 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.482 | 6.859 | 10.045 | 90.00 | 110.88 | 90.00 | -570.375 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.978 | 6.467 | 10.124 | 90.00 | 108.08 | 90.00 | -74403.883 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.681 | 6.534 | 10.476 | 90.00 | 110.28 | 90.00 | -569.871 eV | 2.24% | 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.