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) | 19.456 | 7.713 | 27.028 | 90.00 | 133.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.842 | 7.682 | 26.152 | 90.00 | 133.05 | 90.00 | -1999.789 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 18.846 | 7.605 | 26.204 | 90.00 | 133.41 | 90.00 | -200100.699 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 19.459 | 7.714 | 27.030 | 90.00 | 133.22 | 90.00 | -1990.825 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.879 | 7.668 | 26.184 | 90.00 | 133.16 | 90.00 | -1999.798 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.835 | 7.599 | 26.193 | 90.00 | 133.46 | 90.00 | -200100.708 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.320 | 7.657 | 26.845 | 90.00 | 133.23 | 90.00 | -1990.769 eV | 0.35% | 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.