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) | 7.429 | 15.503 | 7.083 | 90.00 | 108.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.291 | 15.157 | 7.115 | 90.00 | 109.98 | 90.00 | -504.024 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 7.291 | 15.274 | 6.897 | 90.00 | 108.63 | 90.00 | -61968.207 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 7.435 | 15.520 | 7.083 | 90.00 | 108.57 | 90.00 | -502.513 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.306 | 15.238 | 7.128 | 90.00 | 110.64 | 90.00 | -504.007 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.115 | 15.727 | 6.942 | 90.00 | 107.16 | 90.00 | -61968.172 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.198 | 15.468 | 6.988 | 90.00 | 105.59 | 90.00 | -502.536 eV | 1.06% | 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.