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 | P-1 (2) | 7.729 | 11.168 | 12.645 | 107.02 | 90.85 | 101.93 | - | - | Download CIF |
| MACE | P-1 (2) | 7.663 | 11.309 | 12.530 | 106.07 | 90.77 | 102.81 | -723.203 eV | 0.68% | Download CIF |
| MACE-OFF | P-1 (2) | 7.716 | 10.912 | 12.303 | 106.68 | 91.02 | 101.95 | -82863.155 kJ/mol | 0.91% | Download CIF |
| UMA Best | P-1 (2) | 7.743 | 11.181 | 12.672 | 107.09 | 90.84 | 101.95 | -720.859 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.595 | 11.505 | 12.861 | 111.29 | 91.06 | 102.50 | -723.200 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.674 | 10.845 | 12.460 | 106.24 | 91.49 | 102.10 | -82863.123 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.666 | 11.226 | 13.005 | 108.00 | 91.71 | 103.02 | -720.827 eV | 0.97% | 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.