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) | 12.897 | 13.621 | 11.842 | 90.00 | 115.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.606 | 13.322 | 11.814 | 90.00 | 116.60 | 90.00 | -1270.072 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 12.478 | 13.303 | 11.704 | 90.00 | 116.99 | 90.00 | -140958.186 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 12.816 | 13.561 | 11.770 | 90.00 | 116.49 | 90.00 | -1262.413 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.570 | 13.338 | 11.829 | 90.00 | 116.58 | 90.00 | -1270.076 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.421 | 13.339 | 11.708 | 90.00 | 116.84 | 90.00 | -140958.173 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.608 | 13.557 | 11.768 | 90.00 | 116.24 | 90.00 | -1262.386 eV | 0.59% | 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.