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) | 4.372 | 17.780 | 11.465 | 90.00 | 97.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.373 | 17.838 | 11.614 | 90.00 | 94.54 | 90.00 | -567.921 eV | 0.51% | Download CIF |
| MACE-OFF | P21/c (14) | 4.197 | 17.897 | 11.222 | 90.00 | 99.39 | 90.00 | -68061.889 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 4.383 | 17.884 | 11.492 | 90.00 | 97.15 | 90.00 | -566.580 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.079 | 17.983 | 12.100 | 90.00 | 90.76 | 90.00 | -567.932 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.205 | 18.834 | 10.174 | 90.00 | 96.95 | 90.00 | -68062.021 kJ/mol | 3.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.513 | 17.961 | 10.896 | 90.00 | 96.36 | 90.00 | -566.463 eV | 1.60% | 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.