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) | 20.831 | 6.568 | 9.814 | 90.00 | 103.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.962 | 6.629 | 9.477 | 90.00 | 97.17 | 90.00 | -831.240 eV | 2.01% | Download CIF |
| MACE-OFF Best | P21/c (14) | 21.013 | 6.619 | 9.904 | 90.00 | 102.57 | 90.00 | -134318.617 kJ/mol | 0.51% | Download CIF |
| UMA | P21/c (14) | 21.393 | 6.726 | 9.925 | 90.00 | 102.89 | 90.00 | -822.321 eV | 1.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.394 | 6.590 | 9.476 | 90.00 | 100.23 | 90.00 | -831.021 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 21.996 | 6.179 | 9.807 | 90.00 | 100.48 | 90.00 | -134318.815 kJ/mol | 2.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.454 | 6.600 | 9.989 | 90.00 | 101.07 | 90.00 | -822.150 eV | 1.10% | 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.