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) | 7.258 | 39.147 | 11.331 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.163 | 38.275 | 11.218 | 90.00 | 90.00 | 90.00 | -2188.547 eV | 0.75% | Download CIF |
| MACE-OFF | Pbca (61) | 7.076 | 38.162 | 11.068 | 90.00 | 90.00 | 90.00 | -248375.719 kJ/mol | 1.22% | Download CIF |
| UMA Best | Pbca (61) | 7.258 | 39.154 | 11.333 | 90.00 | 90.00 | 90.00 | -2180.921 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.117 | 38.157 | 11.225 | 90.00 | 90.00 | 90.00 | -2188.655 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.999 | 38.551 | 11.041 | 90.00 | 90.00 | 90.00 | -248375.612 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.158 | 40.131 | 11.185 | 90.00 | 90.00 | 90.00 | -2180.537 eV | 0.86% | 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.