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) | 6.086 | 11.475 | 13.162 | 90.00 | 101.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.781 | 11.350 | 12.641 | 90.00 | 102.56 | 90.00 | -581.363 eV | 1.74% | Download CIF |
| MACE-OFF | P21/c (14) | 5.907 | 11.391 | 13.017 | 90.00 | 100.58 | 90.00 | -76612.136 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 6.090 | 11.485 | 13.163 | 90.00 | 101.92 | 90.00 | -578.674 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.769 | 11.388 | 12.511 | 90.00 | 102.49 | 90.00 | -581.369 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.896 | 11.265 | 13.058 | 90.00 | 99.44 | 90.00 | -76612.143 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.960 | 11.375 | 13.129 | 90.00 | 99.52 | 90.00 | -578.694 eV | 0.76% | 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.