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 | C2/c (15) | 11.039 | 20.066 | 12.073 | 90.00 | 113.58 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 11.012 | 19.677 | 11.876 | 90.00 | 114.21 | 90.00 | -1628.399 eV | 0.69% | Download CIF |
| MACE-OFF | C2/c (15) | 11.003 | 19.899 | 11.790 | 90.00 | 113.80 | 90.00 | -206977.829 kJ/mol | 0.60% | Download CIF |
| UMA Best | C2/c (15) | 11.042 | 20.068 | 12.076 | 90.00 | 113.58 | 90.00 | -1623.166 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 10.991 | 19.803 | 11.804 | 90.00 | 115.06 | 90.00 | -1628.401 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 10.812 | 20.249 | 11.892 | 90.00 | 116.39 | 90.00 | -206977.556 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | C2/c (15) | 10.937 | 20.489 | 11.991 | 90.00 | 115.68 | 90.00 | -1622.748 eV | 0.81% | 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.