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 | P-1 (2) | 5.642 | 16.065 | 19.135 | 107.41 | 90.61 | 99.78 | - | - | Download CIF |
| MACE | P-1 (2) | 5.493 | 15.520 | 18.854 | 107.62 | 90.33 | 99.48 | -1064.071 eV | 1.32% | Download CIF |
| MACE-OFF | P-1 (2) | 5.382 | 15.083 | 19.130 | 108.14 | 92.17 | 99.22 | -98588.195 kJ/mol | 2.05% | Download CIF |
| UMA Best | P-1 (2) | 5.639 | 16.044 | 19.152 | 107.50 | 90.44 | 99.86 | -1061.859 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.507 | 15.327 | 19.051 | 71.10 | 88.55 | 81.44 | -1064.137 eV | 6.49% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.361 | 15.119 | 19.123 | 108.58 | 91.57 | 97.69 | -98588.183 kJ/mol | 2.21% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.482 | 15.664 | 19.280 | 109.05 | 90.63 | 97.28 | -1061.840 eV | 1.40% | 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.