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) | 3.854 | 13.804 | 15.450 | 90.00 | 98.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.911 | 13.999 | 15.273 | 90.00 | 101.17 | 90.00 | -525.162 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 3.732 | 14.181 | 15.290 | 90.00 | 95.98 | 90.00 | -82321.240 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 3.853 | 13.794 | 15.422 | 90.00 | 98.17 | 90.00 | -523.292 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.686 | 14.655 | 15.274 | 90.00 | 98.48 | 90.00 | -525.169 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.725 | 14.020 | 15.768 | 90.00 | 100.58 | 90.00 | -82320.947 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.873 | 14.295 | 15.609 | 90.00 | 100.01 | 90.00 | -523.195 eV | 1.02% | 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.