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) | 3.877 | 12.934 | 25.906 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 3.894 | 12.781 | 25.791 | 90.00 | 90.00 | 90.00 | -906.414 eV | 0.35% | Download CIF |
| MACE-OFF | P212121 (19) | 3.900 | 12.788 | 24.930 | 90.00 | 90.00 | 90.00 | -105992.236 kJ/mol | 0.92% | Download CIF |
| UMA Best | P212121 (19) | 3.889 | 12.952 | 25.735 | 90.00 | 90.00 | 90.00 | -902.978 eV | 0.19% | Download CIF |
| GAFF+MACE | P212121 (19) | 3.982 | 12.641 | 25.430 | 90.00 | 90.00 | 90.00 | -906.285 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 3.967 | 12.665 | 24.725 | 90.00 | 90.00 | 90.00 | -105992.217 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P212121 (19) | 3.984 | 12.798 | 25.591 | 90.00 | 90.00 | 90.00 | -902.909 eV | 0.84% | 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.