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 | P212121 (19) | 8.294 | 11.440 | 24.710 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.168 | 11.007 | 23.477 | 90.00 | 90.00 | 90.00 | -1474.949 eV | 1.71% | Download CIF |
| MACE-OFF | P212121 (19) | 7.974 | 11.086 | 24.025 | 90.00 | 90.00 | 90.00 | -186910.497 kJ/mol | 1.62% | Download CIF |
| UMA Best | P212121 (19) | 8.294 | 11.441 | 24.710 | 90.00 | 90.00 | 90.00 | -1470.597 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.198 | 11.028 | 23.449 | 90.00 | 90.00 | 90.00 | -1474.948 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.055 | 11.008 | 23.928 | 90.00 | 90.00 | 90.00 | -186910.304 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.304 | 11.365 | 24.546 | 90.00 | 90.00 | 90.00 | -1470.161 eV | 0.24% | 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.