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) | 8.839 | 6.250 | 9.420 | 90.00 | 110.58 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.027 | 6.238 | 9.244 | 90.00 | 110.49 | 90.00 | -326.068 eV | 1.88% | Download CIF |
| MACE-OFF | P21 (4) | 8.715 | 6.134 | 9.174 | 90.00 | 110.35 | 90.00 | -46324.065 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21 (4) | 8.851 | 6.257 | 9.427 | 90.00 | 110.58 | 90.00 | -324.572 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 7.979 | 6.264 | 9.104 | 90.00 | 109.48 | 90.00 | -326.035 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.792 | 6.116 | 9.115 | 90.00 | 109.97 | 90.00 | -46324.058 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21 (4) | 9.020 | 6.258 | 9.237 | 90.00 | 109.60 | 90.00 | -324.565 eV | 0.78% | 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.