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) | 8.192 | 21.274 | 8.404 | 90.00 | 97.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.992 | 21.335 | 8.241 | 90.00 | 99.25 | 90.00 | -1005.697 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 8.204 | 21.243 | 7.972 | 90.00 | 99.40 | 90.00 | -107703.057 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 8.195 | 21.280 | 8.406 | 90.00 | 97.87 | 90.00 | -1002.349 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.037 | 20.948 | 8.297 | 90.00 | 98.63 | 90.00 | -1005.671 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.286 | 20.780 | 8.153 | 90.00 | 98.09 | 90.00 | -107702.939 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.271 | 21.342 | 8.270 | 90.00 | 100.62 | 90.00 | -1002.144 eV | 0.74% | 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.