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 | Pna21 (33) | 12.980 | 10.875 | 8.969 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 15.305 | 11.326 | 7.359 | 90.00 | 90.00 | 90.00 | -653.440 eV | 6.67% | Download CIF |
| MACE-OFF | Pna21 (33) | 13.013 | 10.603 | 8.049 | 90.00 | 90.00 | 90.00 | -124557.172 kJ/mol | 2.17% | Download CIF |
| UMA | Pna21 (33) | 13.151 | 10.847 | 8.969 | 90.00 | 90.00 | 90.00 | -800.033 eV | 0.26% | Download CIF |
| GAFF+MACE | Pna21 (33) | 13.939 | 11.111 | 8.026 | 90.00 | 90.00 | 90.00 | -803.600 eV | 3.35% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 13.039 | 10.759 | 8.683 | 90.00 | 90.00 | 90.00 | -125066.741 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA Best | Pna21 (33) | 13.058 | 10.872 | 8.908 | 90.00 | 90.00 | 90.00 | -799.955 eV | 0.22% | 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.