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) | 3.814 | 13.823 | 15.373 | 90.00 | 97.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.873 | 14.105 | 15.191 | 90.00 | 100.18 | 90.00 | -525.150 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 3.786 | 14.094 | 15.333 | 90.00 | 96.94 | 90.00 | -82321.236 kJ/mol | 0.54% | Download CIF |
| UMA Best | P21/c (14) | 3.826 | 13.844 | 15.382 | 90.00 | 97.51 | 90.00 | -523.291 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.686 | 14.658 | 15.273 | 90.00 | 98.48 | 90.00 | -525.169 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.725 | 14.018 | 15.767 | 90.00 | 100.63 | 90.00 | -82320.949 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.873 | 14.291 | 15.616 | 90.00 | 100.04 | 90.00 | -523.195 eV | 1.32% | 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.