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) | 10.548 | 20.859 | 7.670 | 90.00 | 110.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.337 | 20.895 | 7.537 | 90.00 | 109.00 | 90.00 | -1108.119 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 10.475 | 20.264 | 7.552 | 90.00 | 110.90 | 90.00 | -128347.700 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 10.553 | 20.860 | 7.674 | 90.00 | 110.90 | 90.00 | -1100.196 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.267 | 21.033 | 7.470 | 90.00 | 108.39 | 90.00 | -1108.116 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.543 | 20.091 | 7.587 | 90.00 | 109.73 | 90.00 | -128347.664 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.667 | 20.297 | 7.766 | 90.00 | 110.46 | 90.00 | -1100.116 eV | 0.89% | 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.