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 | P21 (4) | 10.821 | 8.820 | 11.286 | 90.00 | 93.44 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 10.821 | 8.820 | 11.286 | 90.00 | 93.44 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21 (4) | 10.478 | 8.683 | 11.343 | 90.00 | 95.52 | 90.00 | -122425.993 kJ/mol | 1.06% | Download CIF |
| UMA | P21 (4) | 10.833 | 8.838 | 11.304 | 90.00 | 93.47 | 90.00 | -636.765 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 10.821 | 8.820 | 11.286 | 90.00 | 93.44 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.230 | 8.820 | 11.234 | 90.00 | 93.35 | 90.00 | -122425.925 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21 (4) | 10.791 | 8.928 | 11.196 | 90.00 | 92.86 | 90.00 | -636.592 eV | 0.44% | 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.