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) | 10.827 | 17.907 | 11.135 | 90.00 | 100.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.024 | 17.604 | 10.454 | 90.00 | 103.51 | 90.00 | -1381.209 eV | 1.84% | Download CIF |
| MACE-OFF | P21/c (14) | 10.608 | 17.568 | 11.031 | 90.00 | 101.21 | 90.00 | -153974.579 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 10.829 | 17.911 | 11.137 | 90.00 | 100.97 | 90.00 | -1375.784 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.122 | 17.170 | 10.765 | 90.00 | 101.90 | 90.00 | -1381.184 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.659 | 17.411 | 11.172 | 90.00 | 101.28 | 90.00 | -153974.570 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.907 | 17.667 | 11.291 | 90.00 | 101.23 | 90.00 | -1375.708 eV | 0.61% | 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.