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) | 5.661 | 6.595 | 16.706 | 90.00 | 104.56 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 5.661 | 6.595 | 16.706 | 90.00 | 104.56 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 5.622 | 6.571 | 16.596 | 90.00 | 104.49 | 90.00 | -51731.476 kJ/mol | 0.29% | Download CIF |
| UMA | P21/c (14) | 5.696 | 6.624 | 16.926 | 90.00 | 104.44 | 90.00 | -411.702 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.661 | 6.595 | 16.706 | 90.00 | 104.56 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.014 | 6.914 | 15.394 | 90.00 | 109.22 | 90.00 | -51731.428 kJ/mol | 3.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.095 | 6.853 | 16.145 | 90.00 | 110.22 | 90.00 | -411.593 eV | 3.02% | 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.