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 | C2/c (15) | 10.222 | 20.659 | 18.651 | 90.00 | 104.25 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 9.939 | 20.236 | 18.054 | 90.00 | 105.39 | 90.00 | -2463.367 eV | 1.44% | Download CIF |
| MACE-OFF | C2/c (15) | 10.069 | 20.417 | 17.486 | 90.00 | 101.75 | 90.00 | -265507.906 kJ/mol | 1.72% | Download CIF |
| UMA Best | C2/c (15) | 10.213 | 20.642 | 18.126 | 90.00 | 103.17 | 90.00 | -2453.801 eV | 0.60% | Download CIF |
| GAFF+MACE | C2/c (15) | 10.189 | 19.836 | 17.782 | 90.00 | 105.71 | 90.00 | -2463.369 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 10.262 | 19.689 | 17.332 | 90.00 | 103.89 | 90.00 | -265508.178 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | C2/c (15) | 10.216 | 20.396 | 18.153 | 90.00 | 103.81 | 90.00 | -2453.401 eV | 0.71% | 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.