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) | 13.185 | 13.951 | 18.615 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 12.959 | 13.464 | 18.360 | 90.00 | 90.00 | 90.00 | -2198.621 eV | 1.10% | Download CIF |
| MACE-OFF | P212121 (19) | 12.965 | 13.769 | 18.422 | 90.00 | 90.00 | 90.00 | -289785.494 kJ/mol | 0.67% | Download CIF |
| UMA Best | P212121 (19) | 13.126 | 13.850 | 18.562 | 90.00 | 90.00 | 90.00 | -2183.325 eV | 0.24% | Download CIF |
| GAFF+MACE | P212121 (19) | 13.069 | 14.103 | 17.632 | 90.00 | 90.00 | 90.00 | -2197.431 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 12.999 | 14.018 | 17.725 | 90.00 | 90.00 | 90.00 | -289785.722 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P212121 (19) | 13.263 | 14.201 | 17.772 | 90.00 | 90.00 | 90.00 | -2182.932 eV | 1.15% | 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.