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) | 6.351 | 14.331 | 6.676 | 90.00 | 103.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.217 | 14.188 | 7.078 | 90.00 | 103.73 | 90.00 | -399.600 eV | 1.56% | Download CIF |
| MACE-OFF | P21/c (14) | 6.269 | 14.413 | 6.691 | 90.00 | 103.88 | 90.00 | -55767.978 kJ/mol | 0.40% | Download CIF |
| UMA Best | P21/c (14) | 6.350 | 14.347 | 6.680 | 90.00 | 103.36 | 90.00 | -397.668 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.207 | 14.147 | 8.119 | 90.00 | 90.95 | 90.00 | -399.669 eV | 7.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.007 | 14.067 | 8.072 | 90.00 | 90.02 | 90.00 | -55768.014 kJ/mol | 8.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.267 | 14.197 | 7.993 | 90.00 | 90.66 | 90.00 | -397.573 eV | 7.46% | 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.