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) | 12.761 | 8.704 | 13.848 | 90.00 | 112.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.842 | 9.665 | 12.812 | 90.00 | 114.87 | 90.00 | -929.810 eV | 4.46% | Download CIF |
| MACE-OFF | P21/c (14) | 12.679 | 8.485 | 13.895 | 90.00 | 113.97 | 90.00 | -129607.228 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 12.827 | 8.827 | 14.052 | 90.00 | 113.11 | 90.00 | -923.518 eV | 0.58% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.839 | 9.658 | 12.817 | 90.00 | 114.77 | 90.00 | -929.807 eV | 4.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.615 | 8.701 | 13.570 | 90.00 | 114.01 | 90.00 | -129607.200 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.592 | 9.124 | 13.820 | 90.00 | 112.68 | 90.00 | -923.369 eV | 1.08% | 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.