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) | 16.071 | 14.545 | 20.177 | 90.00 | 91.36 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.708 | 13.768 | 21.756 | 90.00 | 92.18 | 90.00 | -3253.973 eV | 2.65% | Download CIF |
| MACE-OFF | C2/c (15) | 16.021 | 14.379 | 20.011 | 90.00 | 91.64 | 90.00 | -372731.865 kJ/mol | 0.41% | Download CIF |
| UMA Best | C2/c (15) | 16.102 | 14.625 | 19.977 | 90.00 | 91.44 | 90.00 | -3234.588 eV | 0.30% | Download CIF |
| GAFF+MACE | C2/c (15) | 15.711 | 13.762 | 21.761 | 90.00 | 92.12 | 90.00 | -3253.975 eV | 2.65% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 15.815 | 14.366 | 19.885 | 90.00 | 91.74 | 90.00 | -372731.669 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.954 | 14.723 | 19.884 | 90.00 | 91.51 | 90.00 | -3234.483 eV | 0.58% | 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.