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) | 18.675 | 7.042 | 26.411 | 90.00 | 96.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.686 | 7.054 | 26.459 | 90.00 | 97.00 | 90.00 | -2416.652 eV | 0.10% | Download CIF |
| MACE-OFF | P21/c (14) | 18.346 | 6.904 | 26.023 | 90.00 | 97.75 | 90.00 | -278780.534 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 18.690 | 7.046 | 26.436 | 90.00 | 96.65 | 90.00 | -2404.101 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.715 | 7.008 | 26.547 | 90.00 | 96.68 | 90.00 | -2416.531 eV | 0.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.496 | 6.906 | 26.292 | 90.00 | 97.92 | 90.00 | -278780.382 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.740 | 6.997 | 26.701 | 90.00 | 96.63 | 90.00 | -2404.028 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.