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) | 24.178 | 7.162 | 14.244 | 90.00 | 105.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 23.313 | 7.016 | 14.191 | 90.00 | 102.53 | 90.00 | -1597.408 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 23.660 | 7.052 | 14.072 | 90.00 | 105.29 | 90.00 | -173133.850 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 24.212 | 7.168 | 14.258 | 90.00 | 105.78 | 90.00 | -1588.167 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 23.152 | 6.959 | 14.195 | 90.00 | 101.23 | 90.00 | -1597.402 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 23.902 | 6.956 | 13.905 | 90.00 | 97.71 | 90.00 | -173133.706 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 24.460 | 7.167 | 14.085 | 90.00 | 105.24 | 90.00 | -1588.135 eV | 0.45% | 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.