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) | 10.486 | 7.224 | 16.907 | 90.00 | 111.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.230 | 7.336 | 16.471 | 90.00 | 111.78 | 90.00 | -843.740 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 10.086 | 7.061 | 16.199 | 90.00 | 109.90 | 90.00 | -89212.700 kJ/mol | 1.85% | Download CIF |
| UMA Best | P21/c (14) | 10.395 | 7.196 | 16.716 | 90.00 | 111.53 | 90.00 | -839.843 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.461 | 7.375 | 15.905 | 90.00 | 111.66 | 90.00 | -843.759 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.156 | 7.062 | 16.037 | 90.00 | 109.52 | 90.00 | -89212.671 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.572 | 7.165 | 16.444 | 90.00 | 110.46 | 90.00 | -839.714 eV | 0.81% | 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.