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) | 8.313 | 31.328 | 12.098 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.032 | 31.155 | 11.933 | 90.00 | 90.00 | 90.00 | -2111.102 eV | 0.88% | Download CIF |
| MACE-OFF | Pbca (61) | 8.090 | 30.886 | 11.818 | 90.00 | 90.00 | 90.00 | -256203.139 kJ/mol | 1.07% | Download CIF |
| UMA Best | Pbca (61) | 8.314 | 31.336 | 12.100 | 90.00 | 90.00 | 90.00 | -2107.755 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.935 | 31.536 | 11.775 | 90.00 | 90.00 | 90.00 | -2111.505 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.069 | 30.691 | 11.788 | 90.00 | 90.00 | 90.00 | -256203.164 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.244 | 31.138 | 12.076 | 90.00 | 90.00 | 90.00 | -2107.191 eV | 0.27% | 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.