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) | 6.978 | 22.337 | 8.390 | 90.00 | 91.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.980 | 21.783 | 8.286 | 90.00 | 90.44 | 90.00 | -881.177 eV | 0.69% | Download CIF |
| MACE-OFF | P21/c (14) | 6.794 | 21.835 | 8.214 | 90.00 | 92.02 | 90.00 | -93366.307 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 6.897 | 22.086 | 8.297 | 90.00 | 91.23 | 90.00 | -878.012 eV | 0.57% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.998 | 21.723 | 8.189 | 90.00 | 91.06 | 90.00 | -881.179 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.884 | 21.493 | 8.063 | 90.00 | 90.58 | 90.00 | -93366.379 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.006 | 21.994 | 8.135 | 90.00 | 90.13 | 90.00 | -877.987 eV | 0.92% | 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.