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) | 7.413 | 23.750 | 8.711 | 90.00 | 121.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.399 | 23.446 | 8.600 | 90.00 | 122.67 | 90.00 | -894.737 eV | 0.55% | Download CIF |
| MACE-OFF | P21/c (14) | 7.334 | 23.263 | 8.577 | 90.00 | 120.99 | 90.00 | -99679.198 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 7.398 | 23.665 | 8.657 | 90.00 | 121.93 | 90.00 | -890.934 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.356 | 22.999 | 8.800 | 90.00 | 123.33 | 90.00 | -894.699 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.147 | 22.923 | 8.879 | 90.00 | 121.71 | 90.00 | -99679.231 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.288 | 23.153 | 9.029 | 90.00 | 122.88 | 90.00 | -890.896 eV | 1.41% | 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.