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) | 12.574 | 9.124 | 18.003 | 90.00 | 106.51 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.269 | 8.866 | 17.820 | 90.00 | 107.67 | 90.00 | -1304.769 eV | 1.15% | Download CIF |
| MACE-OFF | P21 (4) | 12.385 | 8.995 | 17.672 | 90.00 | 106.29 | 90.00 | -157745.411 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21 (4) | 12.576 | 9.126 | 18.007 | 90.00 | 106.51 | 90.00 | -1298.264 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 12.146 | 8.911 | 17.830 | 90.00 | 106.70 | 90.00 | -1304.759 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.333 | 8.998 | 17.747 | 90.00 | 106.16 | 90.00 | -157745.370 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21 (4) | 12.444 | 9.149 | 18.197 | 90.00 | 106.52 | 90.00 | -1298.032 eV | 0.40% | 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.