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) | 7.510 | 14.835 | 27.016 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.268 | 14.599 | 26.571 | 90.00 | 90.00 | 90.00 | -2044.289 eV | 1.08% | Download CIF |
| MACE-OFF | Pbca (61) | 7.252 | 14.549 | 26.603 | 90.00 | 90.00 | 90.00 | -220767.858 kJ/mol | 1.15% | Download CIF |
| UMA Best | Pbca (61) | 7.510 | 14.837 | 27.022 | 90.00 | 90.00 | 90.00 | -2031.949 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.211 | 14.647 | 26.654 | 90.00 | 90.00 | 90.00 | -2044.282 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.174 | 14.622 | 27.015 | 90.00 | 90.00 | 90.00 | -220767.870 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.372 | 14.853 | 27.188 | 90.00 | 90.00 | 90.00 | -2031.925 eV | 0.43% | 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.