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 | P-1 (2) | 7.637 | 8.788 | 11.329 | 81.06 | 78.48 | 68.39 | - | - | Download CIF |
| MACE | P-1 (2) | 7.283 | 8.568 | 11.149 | 79.72 | 77.33 | 68.52 | -455.489 eV | 1.70% | Download CIF |
| MACE-OFF | P-1 (2) | 7.222 | 8.632 | 11.293 | 80.97 | 77.10 | 68.64 | -53950.406 kJ/mol | 1.41% | Download CIF |
| UMA Best | P-1 (2) | 7.414 | 8.761 | 11.355 | 81.08 | 78.31 | 68.37 | -453.411 eV | 0.60% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.464 | 8.805 | 10.698 | 79.54 | 79.44 | 65.34 | -455.468 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.318 | 8.642 | 10.943 | 80.39 | 77.08 | 67.86 | -53950.436 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.502 | 8.841 | 10.994 | 81.53 | 80.48 | 65.97 | -453.403 eV | 1.34% | 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.