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) | 7.129 | 7.130 | 7.922 | 66.21 | 89.24 | 66.86 | - | - | Download CIF |
| MACE | P-1 (2) | 6.889 | 6.941 | 7.974 | 64.67 | 71.59 | 67.66 | -232.359 eV | 2.97% | Download CIF |
| MACE-OFF | P-1 (2) | 6.751 | 7.215 | 7.540 | 91.63 | 109.31 | 109.47 | -36596.464 kJ/mol | 10.04% | Download CIF |
| UMA Best | P-1 (2) | 7.133 | 7.149 | 7.941 | 66.19 | 89.25 | 66.95 | -231.619 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.753 | 6.754 | 7.896 | 67.48 | 73.12 | 81.84 | -232.418 eV | 4.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.841 | 7.211 | 7.434 | 99.19 | 110.42 | 101.82 | -36596.371 kJ/mol | 10.14% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.000 | 7.040 | 7.937 | 98.35 | 114.17 | 100.53 | -231.547 eV | 8.95% | 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.