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) | 6.075 | 24.178 | 6.699 | 90.00 | 106.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.223 | 23.037 | 6.461 | 90.00 | 104.99 | 90.00 | -593.750 eV | 1.90% | Download CIF |
| MACE-OFF | P21/c (14) | 5.929 | 22.319 | 6.316 | 90.00 | 102.04 | 90.00 | -75623.200 kJ/mol | 3.02% | Download CIF |
| UMA | P21/c (14) | 6.329 | 24.122 | 6.723 | 90.00 | 108.49 | 90.00 | -588.878 eV | 1.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.409 | 21.751 | 6.475 | 90.00 | 100.58 | 90.00 | -593.549 eV | 3.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.873 | 21.235 | 6.230 | 90.00 | 104.84 | 90.00 | -76253.979 kJ/mol | 5.51% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 6.186 | 24.581 | 6.715 | 90.00 | 106.13 | 90.00 | -588.887 eV | 0.63% | 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.