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) | 20.219 | 7.915 | 15.839 | 90.00 | 109.14 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.435 | 7.967 | 15.634 | 90.00 | 109.38 | 90.00 | -1637.367 eV | 1.00% | Download CIF |
| MACE-OFF | C2/c (15) | 19.633 | 7.768 | 15.330 | 90.00 | 107.85 | 90.00 | -198881.016 kJ/mol | 1.45% | Download CIF |
| UMA Best | C2/c (15) | 20.038 | 7.932 | 15.738 | 90.00 | 108.74 | 90.00 | -1630.948 eV | 0.33% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.346 | 7.948 | 16.301 | 90.00 | 108.28 | 90.00 | -1637.872 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.292 | 7.748 | 15.957 | 90.00 | 107.53 | 90.00 | -198880.739 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.650 | 7.900 | 16.084 | 90.00 | 108.67 | 90.00 | -1630.837 eV | 0.80% | 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.