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) | 8.888 | 12.623 | 16.821 | 74.68 | 79.02 | 69.65 | - | - | Download CIF |
| MACE | P-1 (2) | 8.549 | 12.902 | 16.678 | 71.76 | 82.35 | 70.92 | -1104.462 eV | 1.84% | Download CIF |
| MACE-OFF | P-1 (2) | 8.870 | 12.579 | 16.551 | 74.93 | 78.91 | 69.81 | -140177.009 kJ/mol | 0.41% | Download CIF |
| UMA Best | P-1 (2) | 8.881 | 12.620 | 16.791 | 74.74 | 79.02 | 69.67 | -1100.221 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.977 | 12.349 | 15.961 | 96.81 | 100.46 | 109.78 | -1101.231 eV | 9.13% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.967 | 12.054 | 15.533 | 96.04 | 100.45 | 109.67 | -140175.810 kJ/mol | 11.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.645 | 11.495 | 17.252 | 77.44 | 80.20 | 62.51 | -1095.352 eV | 6.24% | 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.