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) | 9.780 | 17.698 | 15.819 | 90.00 | 105.98 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 9.734 | 17.321 | 15.841 | 90.00 | 106.44 | 90.00 | -1719.135 eV | 0.50% | Download CIF |
| MACE-OFF | C2/c (15) | 9.396 | 17.634 | 15.120 | 90.00 | 103.97 | 90.00 | -198327.522 kJ/mol | 1.64% | Download CIF |
| UMA Best | C2/c (15) | 9.782 | 17.705 | 15.820 | 90.00 | 105.96 | 90.00 | -1712.477 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 9.199 | 19.701 | 14.998 | 90.00 | 106.31 | 90.00 | -1718.849 eV | 3.77% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 8.701 | 19.079 | 14.904 | 90.00 | 105.13 | 90.00 | -198327.815 kJ/mol | 4.18% | Download CIF |
| GAFF+UMA | C2/c (15) | 9.143 | 19.165 | 15.501 | 90.00 | 106.83 | 90.00 | -1712.060 eV | 2.88% | 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.