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 (4) | 10.013 | 4.924 | 16.842 | 90.00 | 106.72 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.096 | 4.976 | 16.824 | 90.00 | 107.35 | 90.00 | -544.907 eV | 0.39% | Download CIF |
| MACE-OFF | P21 (4) | 9.731 | 4.813 | 16.386 | 90.00 | 106.48 | 90.00 | -54167.598 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21 (4) | 9.994 | 4.913 | 16.800 | 90.00 | 106.79 | 90.00 | -543.878 eV | 0.12% | Download CIF |
| GAFF+MACE | P21 (4) | 9.631 | 5.169 | 16.720 | 90.00 | 106.29 | 90.00 | -544.882 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.323 | 5.035 | 16.625 | 90.00 | 104.87 | 90.00 | -54167.491 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21 (4) | 9.532 | 5.094 | 16.837 | 90.00 | 105.40 | 90.00 | -543.758 eV | 1.50% | 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.