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) | 19.451 | 8.022 | 14.579 | 90.00 | 99.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.075 | 8.162 | 14.444 | 90.00 | 101.51 | 90.00 | -1582.059 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 19.046 | 7.924 | 14.367 | 90.00 | 99.71 | 90.00 | -152658.664 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 19.461 | 8.025 | 14.582 | 90.00 | 99.22 | 90.00 | -1574.429 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.091 | 8.158 | 14.433 | 90.00 | 101.50 | 90.00 | -1582.055 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.306 | 7.893 | 14.350 | 90.00 | 99.10 | 90.00 | -152658.497 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.531 | 8.027 | 14.457 | 90.00 | 99.32 | 90.00 | -1574.392 eV | 0.23% | 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.