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 | C2/c (15) | 20.195 | 3.790 | 11.383 | 90.00 | 93.67 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.594 | 3.895 | 10.975 | 90.00 | 99.85 | 90.00 | -608.966 eV | 1.96% | Download CIF |
| MACE-OFF | C2/c (15) | 19.629 | 3.727 | 11.302 | 90.00 | 91.63 | 90.00 | -65883.529 kJ/mol | 1.05% | Download CIF |
| UMA Best | C2/c (15) | 20.194 | 3.790 | 11.383 | 90.00 | 93.67 | 90.00 | -606.741 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 17.271 | 5.575 | 9.429 | 90.00 | 96.59 | 90.00 | -608.626 eV | 13.40% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.076 | 4.941 | 8.936 | 90.00 | 94.91 | 90.00 | -65882.555 kJ/mol | 8.86% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.639 | 5.147 | 8.973 | 90.00 | 93.04 | 90.00 | -606.195 eV | 10.01% | 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.