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 | Pbca (61) | 9.170 | 15.123 | 21.071 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.023 | 14.710 | 20.776 | 90.00 | 90.00 | 90.00 | -2115.052 eV | 0.96% | Download CIF |
| MACE-OFF | Pbca (61) | 8.774 | 14.862 | 20.925 | 90.00 | 90.00 | 90.00 | -237451.441 kJ/mol | 1.12% | Download CIF |
| UMA Best | Pbca (61) | 9.171 | 15.125 | 21.075 | 90.00 | 90.00 | 90.00 | -2103.503 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.075 | 14.708 | 20.674 | 90.00 | 90.00 | 90.00 | -2115.076 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.771 | 14.880 | 20.820 | 90.00 | 90.00 | 90.00 | -237451.436 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.228 | 15.137 | 20.854 | 90.00 | 90.00 | 90.00 | -2103.381 eV | 0.29% | 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.