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) | 8.382 | 11.061 | 14.963 | 90.00 | 113.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.493 | 10.601 | 14.760 | 90.00 | 118.51 | 90.00 | -762.425 eV | 1.59% | Download CIF |
| MACE-OFF | P21/c (14) | 8.204 | 10.701 | 14.567 | 90.00 | 114.47 | 90.00 | -103088.587 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 8.400 | 11.037 | 14.955 | 90.00 | 113.61 | 90.00 | -758.409 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.314 | 11.094 | 14.117 | 90.00 | 112.05 | 90.00 | -762.830 eV | 3.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.671 | 11.040 | 14.521 | 90.00 | 110.81 | 90.00 | -103088.303 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.734 | 11.332 | 14.961 | 90.00 | 112.19 | 90.00 | -758.023 eV | 1.83% | 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.