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) | 12.191 | 12.173 | 9.619 | 90.00 | 100.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.702 | 12.186 | 9.181 | 90.00 | 100.16 | 90.00 | -975.163 eV | 1.47% | Download CIF |
| MACE-OFF | P21/c (14) | 11.741 | 11.984 | 9.615 | 90.00 | 100.97 | 90.00 | -93765.163 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 12.196 | 12.175 | 9.622 | 90.00 | 100.39 | 90.00 | -972.056 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.010 | 11.811 | 9.526 | 90.00 | 98.51 | 90.00 | -974.008 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.718 | 11.486 | 9.655 | 90.00 | 98.87 | 90.00 | -93764.739 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.060 | 11.632 | 9.874 | 90.00 | 98.54 | 90.00 | -971.701 eV | 1.53% | 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.