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) | 9.152 | 6.931 | 16.919 | 90.00 | 104.29 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.093 | 6.840 | 16.851 | 90.00 | 105.00 | 90.00 | -725.874 eV | 0.46% | Download CIF |
| MACE-OFF | P21 (4) | 8.777 | 6.998 | 16.367 | 90.00 | 104.03 | 90.00 | -72582.437 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21 (4) | 9.154 | 6.935 | 16.927 | 90.00 | 104.29 | 90.00 | -723.279 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 10.176 | 6.367 | 16.722 | 90.00 | 107.63 | 90.00 | -725.769 eV | 3.72% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.632 | 6.633 | 15.990 | 90.00 | 105.14 | 90.00 | -72582.195 kJ/mol | 2.59% | Download CIF |
| GAFF+UMA | P21 (4) | 10.181 | 6.531 | 16.372 | 90.00 | 106.50 | 90.00 | -723.091 eV | 3.58% | 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.