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) | 13.716 | 6.137 | 18.928 | 90.00 | 112.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.634 | 5.834 | 18.188 | 90.00 | 110.76 | 90.00 | -959.696 eV | 2.92% | Download CIF |
| MACE-OFF | P21/c (14) | 13.336 | 5.994 | 18.424 | 90.00 | 112.40 | 90.00 | -126137.867 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 13.620 | 6.082 | 18.886 | 90.00 | 112.01 | 90.00 | -947.322 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.560 | 5.839 | 18.138 | 90.00 | 110.12 | 90.00 | -959.714 eV | 3.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.300 | 5.995 | 18.253 | 90.00 | 110.88 | 90.00 | -126137.835 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.585 | 6.077 | 18.744 | 90.00 | 110.61 | 90.00 | -947.312 eV | 0.62% | 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.