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) | 4.990 | 7.550 | 10.609 | 107.34 | 94.42 | 108.90 | - | - | Download CIF |
| MACE | P-1 (2) | 5.114 | 7.385 | 10.096 | 68.84 | 82.58 | 71.69 | -231.805 eV | 9.69% | Download CIF |
| MACE-OFF | P-1 (2) | 4.947 | 7.503 | 10.376 | 69.04 | 80.25 | 70.89 | -34057.251 kJ/mol | 8.99% | Download CIF |
| UMA Best | P-1 (2) | 4.986 | 7.493 | 10.516 | 107.77 | 93.95 | 109.38 | -230.982 eV | 0.41% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.397 | 7.001 | 9.730 | 73.01 | 82.93 | 74.15 | -231.844 eV | 11.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.946 | 7.530 | 10.344 | 104.02 | 100.72 | 108.96 | -34057.250 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.971 | 7.485 | 10.523 | 108.25 | 92.43 | 109.26 | -230.978 eV | 0.64% | 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.