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) | 4.646 | 23.585 | 11.388 | 90.00 | 109.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.631 | 23.348 | 11.136 | 90.00 | 109.41 | 90.00 | -820.674 eV | 0.63% | Download CIF |
| MACE-OFF | P21/c (14) | 4.568 | 23.516 | 10.904 | 90.00 | 109.26 | 90.00 | -103036.503 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 4.672 | 23.679 | 11.443 | 90.00 | 109.89 | 90.00 | -817.979 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.688 | 23.165 | 10.926 | 90.00 | 108.55 | 90.00 | -820.661 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.680 | 23.160 | 10.754 | 90.00 | 109.26 | 90.00 | -103036.492 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.809 | 23.385 | 11.236 | 90.00 | 110.40 | 90.00 | -817.899 eV | 1.00% | 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.