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 | Cc (9) | 5.769 | 26.497 | 7.003 | 90.00 | 99.46 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 5.866 | 25.979 | 7.411 | 90.00 | 104.59 | 90.00 | -728.655 eV | 2.05% | Download CIF |
| MACE-OFF | Cc (9) | 5.585 | 26.396 | 7.138 | 90.00 | 98.00 | 90.00 | -90985.358 kJ/mol | 1.05% | Download CIF |
| UMA Best | Cc (9) | 5.761 | 26.517 | 7.006 | 90.00 | 99.51 | 90.00 | -728.014 eV | 0.05% | Download CIF |
| GAFF+MACE | Cc (9) | 6.121 | 25.865 | 7.324 | 90.00 | 109.26 | 90.00 | -728.718 eV | 3.09% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 5.611 | 26.321 | 7.119 | 90.00 | 98.05 | 90.00 | -90985.349 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | Cc (9) | 5.889 | 26.604 | 7.248 | 90.00 | 101.19 | 90.00 | -727.975 eV | 1.16% | 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.