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 (4) | 11.097 | 8.215 | 13.062 | 90.00 | 105.46 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.910 | 8.328 | 12.323 | 90.00 | 105.55 | 90.00 | -752.794 eV | 1.46% | Download CIF |
| MACE-OFF | P21 (4) | 10.926 | 8.008 | 12.640 | 90.00 | 105.64 | 90.00 | -75033.321 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21 (4) | 11.104 | 8.218 | 13.067 | 90.00 | 105.46 | 90.00 | -749.802 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 11.012 | 8.252 | 12.534 | 90.00 | 106.77 | 90.00 | -752.581 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.012 | 8.095 | 12.504 | 90.00 | 106.49 | 90.00 | -75033.313 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21 (4) | 11.142 | 8.281 | 12.791 | 90.00 | 106.69 | 90.00 | -749.739 eV | 0.66% | 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.