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 | Pnma (62) | 10.388 | 21.887 | 5.297 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 9.923 | 23.858 | 5.149 | 90.00 | 90.00 | 90.00 | -736.598 eV | 2.71% | Download CIF |
| MACE-OFF Best | Pnma (62) | 10.272 | 21.742 | 5.300 | 90.00 | 90.00 | 90.00 | -137947.659 kJ/mol | 0.31% | Download CIF |
| UMA | Pnma (62) | 10.559 | 22.371 | 5.402 | 90.00 | 90.00 | 90.00 | -738.682 eV | 0.98% | Download CIF |
| GAFF+MACE | Pnma (62) | 9.929 | 24.027 | 5.123 | 90.00 | 90.00 | 90.00 | -736.599 eV | 2.91% | Download CIF |
| GAFF+MACE-OFF | Pnma (62) | 10.308 | 22.196 | 5.146 | 90.00 | 90.00 | 90.00 | -137947.719 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | Pnma (62) | 10.517 | 22.970 | 5.329 | 90.00 | 90.00 | 90.00 | -738.655 eV | 1.13% | 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.