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 | P212121 (19) | 6.168 | 13.819 | 26.298 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.071 | 13.729 | 25.780 | 90.00 | 90.00 | 90.00 | -1518.999 eV | 0.70% | Download CIF |
| MACE-OFF | P212121 (19) | 6.013 | 13.484 | 25.763 | 90.00 | 90.00 | 90.00 | -156201.053 kJ/mol | 1.16% | Download CIF |
| UMA Best | P212121 (19) | 6.113 | 13.812 | 26.178 | 90.00 | 90.00 | 90.00 | -1509.079 eV | 0.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.997 | 13.804 | 25.880 | 90.00 | 90.00 | 90.00 | -1518.910 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.866 | 13.512 | 25.708 | 90.00 | 90.00 | 90.00 | -156200.718 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.983 | 13.759 | 26.026 | 90.00 | 90.00 | 90.00 | -1508.475 eV | 0.74% | 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.