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) | 10.153 | 7.055 | 18.117 | 90.00 | 101.77 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.004 | 6.821 | 17.434 | 90.00 | 100.24 | 90.00 | -816.324 eV | 1.57% | Download CIF |
| MACE-OFF | P21 (4) | 10.015 | 6.861 | 17.649 | 90.00 | 101.53 | 90.00 | -105359.550 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21 (4) | 10.177 | 7.099 | 18.229 | 90.00 | 101.73 | 90.00 | -814.224 eV | 0.25% | Download CIF |
| GAFF+MACE | P21 (4) | 9.809 | 6.860 | 16.913 | 90.00 | 97.14 | 90.00 | -816.417 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.843 | 7.021 | 17.288 | 90.00 | 100.86 | 90.00 | -105359.519 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21 (4) | 9.977 | 7.229 | 17.903 | 90.00 | 100.31 | 90.00 | -814.055 eV | 1.03% | 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.