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) | 9.998 | 16.020 | 13.474 | 90.00 | 107.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.306 | 15.252 | 14.353 | 90.00 | 113.13 | 90.00 | -1438.762 eV | 2.89% | Download CIF |
| MACE-OFF | P21/c (14) | 9.910 | 15.560 | 13.367 | 90.00 | 107.31 | 90.00 | -129895.018 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 9.996 | 16.011 | 13.472 | 90.00 | 107.77 | 90.00 | -1433.546 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.074 | 16.089 | 12.994 | 90.00 | 106.85 | 90.00 | -1438.490 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.667 | 15.903 | 13.091 | 90.00 | 104.61 | 90.00 | -129895.282 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.875 | 16.147 | 13.242 | 90.00 | 104.98 | 90.00 | -1433.570 eV | 0.88% | 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.