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 | Pnma (62) | 17.026 | 13.546 | 8.180 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 16.818 | 13.426 | 8.194 | 90.00 | 90.00 | 90.00 | -1341.125 eV | 0.38% | Download CIF |
| MACE-OFF | Pnma (62) | 16.607 | 13.442 | 8.099 | 90.00 | 90.00 | 90.00 | -153654.719 kJ/mol | 0.70% | Download CIF |
| UMA Best | Pnma (62) | 17.064 | 13.583 | 8.203 | 90.00 | 90.00 | 90.00 | -1333.466 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.342 | 16.664 | 15.674 | 90.00 | 122.16 | 90.00 | -1341.077 eV | 30.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.279 | 16.642 | 15.694 | 90.00 | 121.84 | 90.00 | -153654.658 kJ/mol | 30.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.315 | 16.981 | 15.908 | 90.00 | 121.51 | 90.00 | -1333.443 eV | 31.42% | 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.