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) | 8.702 | 10.918 | 13.179 | 90.00 | 92.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.598 | 10.839 | 13.025 | 90.00 | 92.88 | 90.00 | -838.672 eV | 0.57% | Download CIF |
| MACE-OFF | P21/c (14) | 8.480 | 10.721 | 12.781 | 90.00 | 94.81 | 90.00 | -101711.167 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 8.670 | 10.858 | 13.183 | 90.00 | 92.67 | 90.00 | -837.651 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.507 | 11.075 | 12.878 | 90.00 | 94.46 | 90.00 | -838.663 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.367 | 10.909 | 12.683 | 90.00 | 96.18 | 90.00 | -101711.169 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.603 | 11.337 | 13.053 | 90.00 | 95.09 | 90.00 | -837.559 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.