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) | 12.920 | 12.728 | 10.902 | 90.00 | 105.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.385 | 12.125 | 10.992 | 90.00 | 105.29 | 90.00 | -1165.064 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 12.677 | 12.839 | 10.772 | 90.00 | 104.10 | 90.00 | -126987.857 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 12.951 | 12.740 | 10.907 | 90.00 | 105.31 | 90.00 | -1159.715 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.520 | 12.368 | 10.747 | 90.00 | 110.31 | 90.00 | -1164.868 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.649 | 13.983 | 10.512 | 90.00 | 102.74 | 90.00 | -126987.845 kJ/mol | 4.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.854 | 13.997 | 10.855 | 90.00 | 103.69 | 90.00 | -1159.402 eV | 3.25% | 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.