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) | 8.616 | 25.289 | 10.613 | 90.00 | 117.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.702 | 24.103 | 11.398 | 90.00 | 125.80 | 90.00 | -1362.369 eV | 2.96% | Download CIF |
| MACE-OFF | P21/c (14) | 8.491 | 25.089 | 10.446 | 90.00 | 117.77 | 90.00 | -162059.408 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 8.617 | 25.297 | 10.616 | 90.00 | 117.37 | 90.00 | -1358.576 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.749 | 24.028 | 11.558 | 90.00 | 127.23 | 90.00 | -1362.411 eV | 3.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.491 | 25.115 | 10.498 | 90.00 | 118.21 | 90.00 | -162059.405 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.581 | 25.350 | 10.599 | 90.00 | 118.29 | 90.00 | -1358.567 eV | 0.21% | 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.