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) | 11.918 | 11.808 | 16.127 | 90.00 | 110.26 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.420 | 11.422 | 16.088 | 90.00 | 108.21 | 90.00 | -1496.175 eV | 1.47% | Download CIF |
| MACE-OFF | P21 (4) | 11.452 | 11.301 | 15.518 | 90.00 | 108.23 | 90.00 | -130152.056 kJ/mol | 2.19% | Download CIF |
| UMA Best | P21 (4) | 11.879 | 11.663 | 16.057 | 90.00 | 109.91 | 90.00 | -1487.680 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.439 | 11.408 | 16.593 | 90.00 | 112.90 | 90.00 | -1496.267 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.396 | 11.327 | 15.540 | 90.00 | 108.66 | 90.00 | -130152.233 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.796 | 11.713 | 15.919 | 90.00 | 109.67 | 90.00 | -1487.906 eV | 0.57% | 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.