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) | 7.717 | 8.172 | 11.715 | 74.28 | 77.63 | 77.15 | - | - | Download CIF |
| MACE | P-1 (2) | 7.451 | 8.242 | 11.646 | 71.74 | 87.17 | 73.15 | -417.661 eV | 2.30% | Download CIF |
| MACE-OFF | P-1 (2) | 7.521 | 8.067 | 11.484 | 72.50 | 78.68 | 79.46 | -61249.036 kJ/mol | 1.44% | Download CIF |
| UMA Best | P-1 (2) | 7.695 | 8.148 | 11.757 | 74.38 | 77.61 | 76.76 | -417.194 eV | 0.20% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.843 | 8.428 | 11.991 | 72.90 | 88.09 | 75.76 | -417.672 eV | 4.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.542 | 8.046 | 11.586 | 109.94 | 92.76 | 100.15 | -61249.036 kJ/mol | 7.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.540 | 8.179 | 12.033 | 73.04 | 79.60 | 77.02 | -417.176 eV | 1.16% | 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.