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) | 9.148 | 6.205 | 20.718 | 90.00 | 91.39 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.106 | 6.133 | 20.501 | 90.00 | 91.59 | 90.00 | -797.177 eV | 0.46% | Download CIF |
| MACE-OFF | P21 (4) | 8.976 | 6.097 | 20.620 | 90.00 | 92.35 | 90.00 | -82998.246 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21 (4) | 9.152 | 6.209 | 20.733 | 90.00 | 91.41 | 90.00 | -795.460 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 8.882 | 6.160 | 20.817 | 90.00 | 91.58 | 90.00 | -797.024 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.637 | 6.216 | 20.856 | 90.00 | 92.69 | 90.00 | -82998.173 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21 (4) | 8.854 | 6.338 | 21.128 | 90.00 | 91.74 | 90.00 | -795.347 eV | 1.25% | 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.