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 (5) | 22.430 | 5.957 | 13.467 | 90.00 | 106.40 | 90.00 | - | - | Download CIF |
| MACE Best | C2 (5) | 22.430 | 5.957 | 13.467 | 90.00 | 106.40 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | C2 (5) | 22.137 | 5.832 | 13.230 | 90.00 | 107.62 | 90.00 | -114495.825 kJ/mol | 0.97% | Download CIF |
| UMA | C2 (5) | 22.431 | 5.956 | 13.474 | 90.00 | 106.48 | 90.00 | -1166.345 eV | 0.02% | Download CIF |
| GAFF+MACE | C2 (5) | 22.430 | 5.957 | 13.467 | 90.00 | 106.40 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 23.455 | 5.731 | 12.686 | 90.00 | 107.19 | 90.00 | -114495.753 kJ/mol | 2.43% | Download CIF |
| GAFF+UMA | C2 (5) | 23.539 | 5.805 | 13.084 | 90.00 | 106.30 | 90.00 | -1166.234 eV | 1.73% | 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.