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 | Pbca (61) | 7.680 | 31.881 | 10.935 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.526 | 31.276 | 10.748 | 90.00 | 90.00 | 90.00 | -1770.070 eV | 0.94% | Download CIF |
| MACE-OFF | Pbca (61) | 7.571 | 31.748 | 10.607 | 90.00 | 90.00 | 90.00 | -207449.524 kJ/mol | 0.81% | Download CIF |
| UMA Best | Pbca (61) | 7.681 | 31.893 | 10.937 | 90.00 | 90.00 | 90.00 | -1768.415 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.465 | 31.085 | 10.761 | 90.00 | 90.00 | 90.00 | -1770.034 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.535 | 31.995 | 10.661 | 90.00 | 90.00 | 90.00 | -207449.574 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.541 | 31.063 | 11.770 | 90.00 | 90.00 | 90.00 | -1767.590 eV | 2.00% | 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.