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) | 7.611 | 33.036 | 15.074 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.291 | 31.960 | 15.084 | 90.00 | 90.00 | 90.00 | -2471.667 eV | 1.26% | Download CIF |
| MACE-OFF | Pbca (61) | 7.514 | 32.988 | 14.884 | 90.00 | 90.00 | 90.00 | -281581.266 kJ/mol | 0.45% | Download CIF |
| UMA Best | Pbca (61) | 7.612 | 33.044 | 15.076 | 90.00 | 90.00 | 90.00 | -2460.816 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.432 | 31.776 | 15.105 | 90.00 | 90.00 | 90.00 | -2470.986 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.484 | 33.317 | 14.673 | 90.00 | 90.00 | 90.00 | -281581.407 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.539 | 33.004 | 15.083 | 90.00 | 90.00 | 90.00 | -2460.474 eV | 0.18% | 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.