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) | 22.517 | 13.122 | 21.656 | 90.00 | 118.37 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.244 | 12.749 | 21.522 | 90.00 | 116.72 | 90.00 | -3597.085 eV | 0.93% | Download CIF |
| MACE-OFF | C2/c (15) | 22.058 | 13.051 | 21.393 | 90.00 | 118.72 | 90.00 | -419451.221 kJ/mol | 0.66% | Download CIF |
| UMA Best | C2/c (15) | 22.307 | 13.143 | 21.538 | 90.00 | 118.54 | 90.00 | -3582.067 eV | 0.29% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.759 | 12.626 | 19.109 | 90.00 | 115.10 | 90.00 | -3596.527 eV | 4.55% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.137 | 12.954 | 21.322 | 90.00 | 118.27 | 90.00 | -419450.604 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.614 | 12.920 | 19.233 | 90.00 | 113.65 | 90.00 | -3581.065 eV | 4.11% | 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.