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) | 9.552 | 5.677 | 16.238 | 90.00 | 123.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.481 | 5.667 | 16.087 | 90.00 | 123.97 | 90.00 | -490.493 eV | 0.37% | Download CIF |
| MACE-OFF | P21/c (14) | 9.179 | 5.513 | 15.546 | 90.00 | 121.12 | 90.00 | -57887.745 kJ/mol | 2.05% | Download CIF |
| UMA Best | P21/c (14) | 9.557 | 5.681 | 16.248 | 90.00 | 123.33 | 90.00 | -486.915 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.395 | 5.792 | 15.532 | 90.00 | 122.88 | 90.00 | -490.526 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.114 | 5.636 | 15.199 | 90.00 | 120.22 | 90.00 | -57887.731 kJ/mol | 2.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.364 | 5.679 | 15.810 | 90.00 | 122.36 | 90.00 | -486.883 eV | 0.86% | 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.