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) | 7.213 | 32.882 | 13.055 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.958 | 32.148 | 12.817 | 90.00 | 90.00 | 90.00 | -2077.095 eV | 1.26% | Download CIF |
| MACE-OFF | Pbca (61) | 6.917 | 31.994 | 12.886 | 90.00 | 90.00 | 90.00 | -245241.598 kJ/mol | 1.35% | Download CIF |
| UMA Best | Pbca (61) | 7.206 | 32.824 | 13.080 | 90.00 | 90.00 | 90.00 | -2066.251 eV | 0.08% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.965 | 32.036 | 12.824 | 90.00 | 90.00 | 90.00 | -2077.104 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.106 | 31.737 | 12.868 | 90.00 | 90.00 | 90.00 | -245241.229 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.226 | 32.597 | 13.162 | 90.00 | 90.00 | 90.00 | -2065.786 eV | 0.31% | 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.