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) | 19.704 | 12.676 | 8.979 | 90.00 | 93.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.441 | 12.220 | 8.927 | 90.00 | 94.86 | 90.00 | -1424.908 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 19.665 | 12.519 | 8.788 | 90.00 | 92.84 | 90.00 | -173980.613 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 19.714 | 12.681 | 8.980 | 90.00 | 93.22 | 90.00 | -1418.894 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.499 | 12.159 | 8.944 | 90.00 | 94.69 | 90.00 | -1424.916 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.817 | 12.450 | 8.802 | 90.00 | 93.78 | 90.00 | -173980.529 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.024 | 12.605 | 8.923 | 90.00 | 93.94 | 90.00 | -1418.754 eV | 0.53% | 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.