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) | 6.600 | 9.133 | 24.878 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.211 | 7.900 | 23.830 | 90.00 | 90.00 | 90.00 | -926.790 eV | 3.94% | Download CIF |
| MACE-OFF | P212121 (19) | 6.536 | 8.881 | 24.272 | 90.00 | 90.00 | 90.00 | -110341.372 kJ/mol | 1.03% | Download CIF |
| UMA Best | P212121 (19) | 6.591 | 9.076 | 24.869 | 90.00 | 90.00 | 90.00 | -923.548 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.401 | 7.710 | 25.108 | 90.00 | 90.00 | 90.00 | -926.439 eV | 3.25% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.623 | 8.305 | 24.928 | 90.00 | 90.00 | 90.00 | -110341.015 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.646 | 8.478 | 25.452 | 90.00 | 90.00 | 90.00 | -923.154 eV | 1.70% | 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.