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) | 7.358 | 9.988 | 16.612 | 89.39 | 88.06 | 89.17 | - | - | Download CIF |
| MACE | P-1 (2) | 7.246 | 9.535 | 16.119 | 89.43 | 88.32 | 89.77 | -812.632 eV | 1.59% | Download CIF |
| MACE-OFF | P-1 (2) | 7.176 | 9.685 | 16.090 | 88.31 | 85.07 | 87.00 | -89084.102 kJ/mol | 2.02% | Download CIF |
| UMA Best | P-1 (2) | 7.237 | 9.887 | 16.419 | 89.45 | 88.22 | 89.05 | -809.891 eV | 0.67% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.267 | 9.764 | 15.956 | 91.41 | 93.22 | 91.73 | -812.540 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.181 | 9.877 | 15.931 | 90.86 | 94.17 | 93.34 | -89083.951 kJ/mol | 2.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.194 | 10.194 | 16.468 | 90.95 | 93.51 | 92.54 | -809.629 eV | 1.82% | 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.