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 | P21/c (14) | 11.797 | 9.602 | 11.023 | 90.00 | 101.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.918 | 9.349 | 11.201 | 90.00 | 102.71 | 90.00 | -773.042 eV | 2.03% | Download CIF |
| MACE-OFF | P21/c (14) | 11.747 | 9.493 | 10.532 | 90.00 | 104.07 | 90.00 | -109684.693 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 11.809 | 9.624 | 11.036 | 90.00 | 101.99 | 90.00 | -770.086 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.563 | 9.215 | 11.878 | 90.00 | 105.99 | 90.00 | -772.868 eV | 4.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.756 | 9.454 | 10.517 | 90.00 | 103.66 | 90.00 | -109684.704 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.013 | 9.511 | 10.963 | 90.00 | 102.75 | 90.00 | -770.009 eV | 0.63% | 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.