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) | 17.718 | 6.876 | 17.942 | 90.00 | 106.09 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 17.057 | 7.266 | 17.306 | 90.00 | 105.53 | 90.00 | -1373.789 eV | 2.21% | Download CIF |
| MACE-OFF | P21 (4) | 17.326 | 6.731 | 17.784 | 90.00 | 106.85 | 90.00 | -166043.808 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21 (4) | 17.724 | 6.876 | 17.951 | 90.00 | 106.09 | 90.00 | -1366.241 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 17.075 | 7.268 | 17.388 | 90.00 | 106.13 | 90.00 | -1373.732 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 17.320 | 6.802 | 17.738 | 90.00 | 109.01 | 90.00 | -166043.728 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21 (4) | 17.607 | 6.967 | 17.918 | 90.00 | 108.88 | 90.00 | -1366.131 eV | 0.61% | 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.