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 | P21/c (14) | 13.645 | 12.435 | 20.201 | 90.00 | 108.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.750 | 12.324 | 20.035 | 90.00 | 108.74 | 90.00 | -2139.419 eV | 0.42% | Download CIF |
| MACE-OFF | P21/c (14) | 13.294 | 12.099 | 19.504 | 90.00 | 107.84 | 90.00 | -229374.874 kJ/mol | 1.53% | Download CIF |
| UMA Best | P21/c (14) | 13.617 | 12.384 | 20.024 | 90.00 | 108.65 | 90.00 | -2130.758 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.902 | 12.220 | 19.957 | 90.00 | 109.22 | 90.00 | -2139.983 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.356 | 12.147 | 19.663 | 90.00 | 108.48 | 90.00 | -229374.758 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.532 | 12.323 | 20.075 | 90.00 | 108.53 | 90.00 | -2130.683 eV | 0.40% | 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.