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) | 11.639 | 6.218 | 23.158 | 90.00 | 118.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.944 | 5.881 | 23.058 | 90.00 | 121.11 | 90.00 | -1005.688 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 11.362 | 6.156 | 22.885 | 90.00 | 119.06 | 90.00 | -108259.145 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 11.646 | 6.221 | 23.176 | 90.00 | 118.31 | 90.00 | -1001.430 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.980 | 5.888 | 22.917 | 90.00 | 120.80 | 90.00 | -1005.746 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.559 | 6.088 | 23.017 | 90.00 | 119.11 | 90.00 | -108259.058 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.743 | 6.130 | 23.307 | 90.00 | 117.74 | 90.00 | -1001.392 eV | 0.55% | 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.