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) | 11.979 | 11.908 | 9.149 | 90.00 | 92.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.795 | 12.197 | 7.697 | 90.00 | 100.83 | 90.00 | -828.351 eV | 6.38% | Download CIF |
| MACE-OFF | P21/c (14) | 12.529 | 11.720 | 8.555 | 90.00 | 92.62 | 90.00 | -123746.766 kJ/mol | 2.16% | Download CIF |
| UMA Best | P21/c (14) | 12.081 | 11.974 | 9.231 | 90.00 | 92.17 | 90.00 | -823.589 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.742 | 12.266 | 7.713 | 90.00 | 100.70 | 90.00 | -828.334 eV | 6.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.413 | 12.010 | 9.360 | 90.00 | 90.96 | 90.00 | -123746.474 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.530 | 12.125 | 9.666 | 90.00 | 90.18 | 90.00 | -823.456 eV | 2.05% | 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.