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/m (11) | 8.876 | 12.705 | 16.662 | 90.00 | 103.92 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 8.754 | 12.450 | 16.296 | 90.00 | 103.38 | 90.00 | -946.173 eV | 0.98% | Download CIF |
| MACE-OFF | P21/m (11) | 8.983 | 11.962 | 16.761 | 90.00 | 104.37 | 90.00 | -136260.424 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/m (11) | 8.987 | 12.628 | 16.746 | 90.00 | 104.39 | 90.00 | -942.172 eV | 0.44% | Download CIF |
| GAFF+MACE | P21 (4) | 9.032 | 9.095 | 17.490 | 90.00 | 102.03 | 90.00 | -946.028 eV | 6.03% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.525 | 9.124 | 18.818 | 90.00 | 100.96 | 90.00 | -136260.337 kJ/mol | 7.79% | Download CIF |
| GAFF+UMA | P21 (4) | 9.231 | 9.333 | 17.565 | 90.00 | 100.45 | 90.00 | -942.683 eV | 6.32% | 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.