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) | 8.748 | 6.511 | 16.321 | 90.00 | 101.37 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.636 | 6.384 | 15.706 | 90.00 | 102.18 | 90.00 | -596.246 eV | 1.24% | Download CIF |
| MACE-OFF | P21 (4) | 8.556 | 6.146 | 15.812 | 90.00 | 102.17 | 90.00 | -72645.176 kJ/mol | 1.89% | Download CIF |
| UMA Best | P21 (4) | 8.749 | 6.504 | 16.302 | 90.00 | 101.40 | 90.00 | -593.655 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 8.586 | 6.383 | 15.686 | 90.00 | 101.83 | 90.00 | -596.233 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.495 | 6.163 | 15.743 | 90.00 | 101.79 | 90.00 | -72645.190 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P21 (4) | 8.600 | 6.448 | 16.232 | 90.00 | 100.49 | 90.00 | -593.613 eV | 0.62% | 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.