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 | P21/c (14) | 8.709 | 11.914 | 18.263 | 90.00 | 110.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.433 | 11.618 | 18.193 | 90.00 | 110.39 | 90.00 | -1138.786 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 8.249 | 11.679 | 17.569 | 90.00 | 106.28 | 90.00 | -132956.986 kJ/mol | 2.20% | Download CIF |
| UMA Best | P21/c (14) | 8.562 | 11.838 | 18.149 | 90.00 | 109.58 | 90.00 | -1135.841 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.618 | 11.591 | 17.749 | 90.00 | 110.73 | 90.00 | -1138.567 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.303 | 11.265 | 17.567 | 90.00 | 106.33 | 90.00 | -132957.260 kJ/mol | 2.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.681 | 11.749 | 17.918 | 90.00 | 110.71 | 90.00 | -1135.724 eV | 0.65% | 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.