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) | 18.654 | 3.853 | 12.075 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 19.058 | 3.617 | 11.859 | 90.00 | 90.00 | 90.00 | -591.696 eV | 1.68% | Download CIF |
| MACE-OFF | Pna21 (33) | 18.477 | 3.750 | 12.036 | 90.00 | 90.00 | 90.00 | -84319.264 kJ/mol | 0.66% | Download CIF |
| UMA | Pna21 (33) | 18.857 | 3.912 | 12.129 | 90.00 | 90.00 | 90.00 | -589.879 eV | 0.52% | Download CIF |
| GAFF+MACE | Pna21 (33) | 19.008 | 3.673 | 11.872 | 90.00 | 90.00 | 90.00 | -591.709 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF Best | Pna21 (33) | 18.460 | 3.807 | 12.125 | 90.00 | 90.00 | 90.00 | -84319.246 kJ/mol | 0.44% | Download CIF |
| GAFF+UMA | Pna21 (33) | 19.072 | 3.941 | 12.192 | 90.00 | 90.00 | 90.00 | -589.807 eV | 0.92% | 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.