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) | 8.502 | 5.356 | 27.363 | 90.00 | 95.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.328 | 5.238 | 27.242 | 90.00 | 96.11 | 90.00 | -833.502 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 8.399 | 5.352 | 26.442 | 90.00 | 103.64 | 90.00 | -98997.746 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21/c (14) | 8.417 | 5.266 | 27.333 | 90.00 | 96.08 | 90.00 | -829.676 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.325 | 5.247 | 27.124 | 90.00 | 98.43 | 90.00 | -833.484 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.662 | 5.279 | 26.300 | 90.00 | 108.43 | 90.00 | -98997.756 kJ/mol | 2.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.829 | 5.202 | 26.762 | 90.00 | 104.17 | 90.00 | -829.581 eV | 2.28% | 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.