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) | 12.324 | 9.654 | 5.691 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 11.927 | 9.849 | 5.569 | 90.00 | 90.00 | 90.00 | -443.866 eV | 1.23% | Download CIF |
| MACE-OFF | Pna21 (33) | 12.223 | 9.031 | 5.953 | 90.00 | 90.00 | 90.00 | -79790.570 kJ/mol | 1.98% | Download CIF |
| UMA Best | Pna21 (33) | 12.417 | 9.725 | 5.727 | 90.00 | 90.00 | 90.00 | -441.925 eV | 0.35% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.957 | 10.022 | 5.475 | 90.00 | 90.00 | 90.00 | -443.869 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.223 | 9.024 | 5.958 | 90.00 | 90.00 | 90.00 | -79790.570 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.826 | 10.122 | 5.295 | 90.00 | 90.00 | 90.00 | -441.861 eV | 2.65% | 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.