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 | P212121 (19) | 9.304 | 11.117 | 15.169 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.611 | 11.050 | 15.000 | 90.00 | 90.00 | 90.00 | -1016.384 eV | 1.53% | Download CIF |
| MACE-OFF | P212121 (19) | 8.982 | 10.765 | 14.996 | 90.00 | 90.00 | 90.00 | -120350.967 kJ/mol | 1.29% | Download CIF |
| UMA Best | P212121 (19) | 9.293 | 11.090 | 15.143 | 90.00 | 90.00 | 90.00 | -1012.062 eV | 0.09% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.644 | 10.981 | 15.035 | 90.00 | 90.00 | 90.00 | -1016.405 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.086 | 10.797 | 14.691 | 90.00 | 90.00 | 90.00 | -120350.916 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.372 | 10.882 | 14.895 | 90.00 | 90.00 | 90.00 | -1011.976 eV | 0.77% | 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.