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) | 7.028 | 7.483 | 9.368 | 110.85 | 104.80 | 99.14 | - | - | Download CIF |
| MACE | P-1 (2) | 6.846 | 7.506 | 8.995 | 111.49 | 97.15 | 100.81 | -281.590 eV | 2.07% | Download CIF |
| MACE-OFF Best | P-1 (2) | 6.961 | 7.430 | 9.163 | 111.52 | 103.86 | 98.99 | -42819.392 kJ/mol | 0.80% | Download CIF |
| UMA | P-1 (2) | 7.154 | 7.544 | 9.526 | 110.71 | 105.52 | 98.78 | -281.899 eV | 0.83% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.945 | 7.487 | 8.895 | 111.35 | 97.26 | 101.28 | -281.589 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.974 | 7.581 | 8.902 | 110.25 | 103.38 | 100.10 | -42819.343 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.472 | 7.559 | 9.401 | 108.57 | 109.63 | 97.36 | -281.882 eV | 2.11% | 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.