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 | Pnma (62) | 6.283 | 7.713 | 12.280 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pnma (62) | 6.348 | 7.487 | 12.388 | 90.00 | 90.00 | 90.00 | -401.461 eV | 0.81% | Download CIF |
| MACE-OFF | Pnma (62) | 6.035 | 7.270 | 12.976 | 90.00 | 90.00 | 90.00 | -71196.743 kJ/mol | 2.56% | Download CIF |
| UMA | Pnma (62) | 6.398 | 7.361 | 12.715 | 90.00 | 90.00 | 90.00 | -400.099 eV | 1.66% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.938 | 6.550 | 12.733 | 90.00 | 127.93 | 90.00 | -402.593 eV | 13.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.342 | 7.718 | 12.652 | 90.00 | 109.65 | 90.00 | -71199.426 kJ/mol | 2.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.379 | 7.475 | 12.529 | 90.00 | 116.59 | 90.00 | -400.445 eV | 6.22% | 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.