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) | 12.760 | 17.110 | 7.868 | 90.00 | 107.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.699 | 16.927 | 7.402 | 90.00 | 104.05 | 90.00 | -1088.878 eV | 1.61% | Download CIF |
| MACE-OFF | P21/c (14) | 12.500 | 17.222 | 7.564 | 90.00 | 106.95 | 90.00 | -128654.019 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 12.753 | 17.127 | 7.861 | 90.00 | 107.93 | 90.00 | -1085.435 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.677 | 16.913 | 7.405 | 90.00 | 103.45 | 90.00 | -1088.887 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.575 | 17.100 | 7.558 | 90.00 | 106.96 | 90.00 | -128654.017 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.694 | 17.047 | 7.778 | 90.00 | 106.38 | 90.00 | -1085.330 eV | 0.48% | 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.