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) | 24.398 | 3.802 | 26.608 | 90.00 | 113.30 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 24.398 | 3.802 | 26.608 | 90.00 | 113.30 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | C2/c (15) | 24.489 | 3.701 | 26.127 | 90.00 | 113.71 | 90.00 | -202381.978 kJ/mol | 0.84% | Download CIF |
| UMA | C2/c (15) | 24.429 | 3.809 | 26.629 | 90.00 | 113.30 | 90.00 | -1602.260 eV | 0.06% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.398 | 3.802 | 26.608 | 90.00 | 113.30 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 24.119 | 3.869 | 26.030 | 90.00 | 116.60 | 90.00 | -202382.013 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.067 | 4.078 | 26.642 | 90.00 | 116.84 | 90.00 | -1602.025 eV | 1.79% | 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.