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) | 21.905 | 4.627 | 13.750 | 90.00 | 92.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 22.346 | 4.613 | 13.213 | 90.00 | 93.95 | 90.00 | -912.671 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 22.018 | 4.498 | 13.147 | 90.00 | 93.22 | 90.00 | -119943.149 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 21.923 | 4.629 | 13.758 | 90.00 | 92.70 | 90.00 | -908.812 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 22.336 | 4.607 | 13.172 | 90.00 | 94.35 | 90.00 | -912.630 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 21.800 | 4.562 | 13.081 | 90.00 | 93.79 | 90.00 | -119943.139 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.438 | 4.732 | 13.730 | 90.00 | 94.84 | 90.00 | -908.713 eV | 0.96% | 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.