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) | 11.367 | 9.017 | 11.449 | 90.00 | 94.36 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.103 | 8.734 | 11.348 | 90.00 | 94.64 | 90.00 | -753.077 eV | 1.08% | Download CIF |
| MACE-OFF | P21 (4) | 11.029 | 8.829 | 11.230 | 90.00 | 93.77 | 90.00 | -89332.488 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21 (4) | 11.251 | 8.957 | 11.383 | 90.00 | 94.26 | 90.00 | -751.303 eV | 0.39% | Download CIF |
| GAFF+MACE | P21 (4) | 10.941 | 8.700 | 11.430 | 90.00 | 95.41 | 90.00 | -753.061 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.911 | 8.804 | 11.222 | 90.00 | 94.08 | 90.00 | -89332.478 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21 (4) | 11.125 | 8.908 | 11.357 | 90.00 | 94.84 | 90.00 | -751.291 eV | 0.73% | 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.