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 (4) | 6.064 | 5.368 | 18.244 | 90.00 | 91.78 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.943 | 5.355 | 18.175 | 90.00 | 90.43 | 90.00 | -406.809 eV | 0.56% | Download CIF |
| MACE-OFF | P21 (4) | 5.975 | 5.309 | 18.101 | 90.00 | 91.83 | 90.00 | -50582.240 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21 (4) | 6.084 | 5.388 | 18.322 | 90.00 | 91.78 | 90.00 | -405.141 eV | 0.19% | Download CIF |
| GAFF+MACE | P21 (4) | 5.860 | 5.440 | 18.162 | 90.00 | 90.24 | 90.00 | -406.809 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.559 | 5.721 | 17.966 | 90.00 | 97.02 | 90.00 | -50582.258 kJ/mol | 3.23% | Download CIF |
| GAFF+UMA | P21 (4) | 5.757 | 5.766 | 18.213 | 90.00 | 96.37 | 90.00 | -405.094 eV | 2.53% | 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.