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) | 7.961 | 24.563 | 16.590 | 90.00 | 90.82 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.863 | 24.598 | 16.684 | 90.00 | 90.38 | 90.00 | -2158.289 eV | 0.37% | Download CIF |
| MACE-OFF | P21 (4) | 7.840 | 24.313 | 16.362 | 90.00 | 90.95 | 90.00 | -241057.345 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21 (4) | 7.962 | 24.571 | 16.594 | 90.00 | 90.82 | 90.00 | -2149.822 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 7.961 | 23.536 | 17.086 | 90.00 | 90.59 | 90.00 | -2158.687 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.000 | 23.178 | 16.377 | 90.00 | 91.75 | 90.00 | -241057.540 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21 (4) | 8.139 | 23.424 | 16.710 | 90.00 | 91.32 | 90.00 | -2149.749 eV | 1.31% | 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.