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) | 5.567 | 22.093 | 21.149 | 90.00 | 96.00 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.339 | 21.613 | 21.151 | 90.00 | 96.51 | 90.00 | -1346.645 eV | 1.09% | Download CIF |
| MACE-OFF | P21 (4) | 5.393 | 21.765 | 21.000 | 90.00 | 96.10 | 90.00 | -163850.533 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21 (4) | 5.568 | 22.099 | 21.160 | 90.00 | 95.98 | 90.00 | -1339.604 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 5.307 | 22.054 | 21.122 | 90.00 | 95.89 | 90.00 | -1345.961 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.434 | 22.214 | 20.947 | 90.00 | 96.19 | 90.00 | -163849.908 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P21 (4) | 5.554 | 22.311 | 21.108 | 90.00 | 95.31 | 90.00 | -1339.118 eV | 0.30% | 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.