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 | Pc (7) | 10.035 | 23.988 | 11.339 | 90.00 | 123.12 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 10.000 | 23.874 | 11.262 | 90.00 | 123.05 | 90.00 | -1535.429 eV | 0.26% | Download CIF |
| MACE-OFF | Pc (7) | 10.004 | 23.899 | 11.306 | 90.00 | 123.07 | 90.00 | -164213.983 kJ/mol | 0.17% | Download CIF |
| UMA Best | Pc (7) | 10.040 | 24.001 | 11.344 | 90.00 | 123.12 | 90.00 | -1531.796 eV | 0.02% | Download CIF |
| GAFF+MACE | Pc (7) | 9.934 | 23.908 | 11.225 | 90.00 | 123.25 | 90.00 | -1535.345 eV | 0.40% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 9.781 | 23.604 | 11.559 | 90.00 | 123.82 | 90.00 | -164213.895 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | Pc (7) | 9.985 | 23.899 | 11.649 | 90.00 | 124.22 | 90.00 | -1531.741 eV | 0.70% | 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.