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) | 8.317 | 14.711 | 22.739 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.880 | 14.937 | 21.444 | 90.00 | 90.00 | 90.00 | -1688.048 eV | 2.08% | Download CIF |
| MACE-OFF | Pbca (61) | 8.138 | 14.211 | 22.149 | 90.00 | 90.00 | 90.00 | -186459.712 kJ/mol | 1.36% | Download CIF |
| UMA Best | Pbca (61) | 8.354 | 14.593 | 22.627 | 90.00 | 90.00 | 90.00 | -1679.073 eV | 0.29% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.858 | 14.947 | 21.429 | 90.00 | 90.00 | 90.00 | -1688.060 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.025 | 14.392 | 22.282 | 90.00 | 90.00 | 90.00 | -186459.601 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.147 | 14.371 | 22.794 | 90.00 | 90.00 | 90.00 | -1678.828 eV | 0.77% | 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.