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) | 8.912 | 7.316 | 24.899 | 90.00 | 98.93 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.974 | 7.317 | 23.795 | 90.00 | 99.50 | 90.00 | -1069.809 eV | 0.91% | Download CIF |
| MACE-OFF | P21 (4) | 8.660 | 7.170 | 24.509 | 90.00 | 97.88 | 90.00 | -102606.567 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21 (4) | 8.900 | 7.315 | 24.934 | 90.00 | 98.76 | 90.00 | -1064.760 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 8.999 | 7.315 | 23.676 | 90.00 | 99.09 | 90.00 | -1069.918 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.720 | 7.223 | 24.301 | 90.00 | 97.66 | 90.00 | -102606.565 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21 (4) | 8.862 | 7.304 | 24.915 | 90.00 | 98.65 | 90.00 | -1064.732 eV | 0.16% | 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.