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) | 8.583 | 14.844 | 17.066 | 90.00 | 109.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.228 | 14.652 | 16.804 | 90.00 | 111.06 | 90.00 | -1369.097 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 8.444 | 14.650 | 16.655 | 90.00 | 109.26 | 90.00 | -151674.572 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 8.583 | 14.843 | 17.066 | 90.00 | 109.87 | 90.00 | -1363.904 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.248 | 14.588 | 16.842 | 90.00 | 111.54 | 90.00 | -1369.101 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.458 | 14.676 | 16.538 | 90.00 | 109.96 | 90.00 | -151674.574 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.576 | 14.652 | 17.048 | 90.00 | 110.84 | 90.00 | -1363.916 eV | 0.34% | 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.