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 | P2/c (13) | 14.786 | 12.008 | 15.981 | 90.00 | 105.20 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 15.484 | 11.674 | 15.826 | 90.00 | 109.68 | 90.00 | -1776.553 eV | 1.83% | Download CIF |
| MACE-OFF | P2/c (13) | 14.761 | 11.721 | 15.824 | 90.00 | 106.61 | 90.00 | -191141.801 kJ/mol | 0.72% | Download CIF |
| UMA Best | P2/c (13) | 14.789 | 12.011 | 15.984 | 90.00 | 105.20 | 90.00 | -1767.282 eV | 0.01% | Download CIF |
| GAFF+MACE | P2/c (13) | 15.458 | 11.678 | 15.853 | 90.00 | 109.90 | 90.00 | -1776.558 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 14.906 | 11.625 | 15.997 | 90.00 | 108.28 | 90.00 | -191141.821 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P2/c (13) | 14.999 | 11.825 | 16.209 | 90.00 | 107.68 | 90.00 | -1767.200 eV | 0.96% | 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.