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) | 9.369 | 10.232 | 9.980 | 90.00 | 110.45 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.258 | 10.147 | 9.779 | 90.00 | 110.91 | 90.00 | -604.996 eV | 0.71% | Download CIF |
| MACE-OFF | P21 (4) | 9.142 | 10.105 | 9.867 | 90.00 | 111.25 | 90.00 | -68411.746 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21 (4) | 9.372 | 10.238 | 9.986 | 90.00 | 110.44 | 90.00 | -602.601 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 8.921 | 10.719 | 9.032 | 90.00 | 106.89 | 90.00 | -604.950 eV | 3.50% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.085 | 10.733 | 9.091 | 90.00 | 106.55 | 90.00 | -68411.504 kJ/mol | 3.17% | Download CIF |
| GAFF+UMA | P21 (4) | 9.208 | 10.702 | 9.361 | 90.00 | 105.54 | 90.00 | -602.387 eV | 2.54% | 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.