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) | 18.727 | 6.400 | 14.706 | 90.00 | 91.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.681 | 6.480 | 14.400 | 90.00 | 92.22 | 90.00 | -1217.438 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 18.218 | 6.307 | 14.603 | 90.00 | 90.15 | 90.00 | -128586.800 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 18.739 | 6.405 | 14.709 | 90.00 | 91.12 | 90.00 | -1211.729 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.402 | 6.771 | 15.043 | 90.00 | 97.61 | 90.00 | -1215.322 eV | 3.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.744 | 6.877 | 15.013 | 90.00 | 97.58 | 90.00 | -128585.724 kJ/mol | 3.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.167 | 6.863 | 15.328 | 90.00 | 96.06 | 90.00 | -1210.329 eV | 3.76% | 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.