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 | P-1 (2) | 7.364 | 7.726 | 17.844 | 100.43 | 90.00 | 100.45 | - | - | Download CIF |
| MACE Best | P-1 (2) | 7.362 | 7.736 | 17.832 | 100.37 | 90.04 | 100.52 | -660.055 eV | 0.06% | Download CIF |
| MACE-OFF | P-1 (2) | 7.333 | 7.656 | 17.814 | 79.17 | 89.44 | 78.98 | -75694.066 kJ/mol | 4.26% | Download CIF |
| UMA | P-1 (2) | 7.376 | 7.745 | 17.892 | 100.41 | 90.03 | 100.47 | -658.030 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.488 | 8.026 | 17.170 | 99.34 | 91.18 | 103.50 | -660.057 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.409 | 7.577 | 17.695 | 80.43 | 89.37 | 77.80 | -75694.067 kJ/mol | 4.57% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.683 | 8.038 | 17.142 | 98.12 | 91.55 | 103.19 | -658.000 eV | 2.66% | 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.