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) | 11.810 | 6.571 | 20.041 | 90.00 | 124.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.177 | 6.710 | 19.415 | 90.00 | 124.45 | 90.00 | -852.439 eV | 1.40% | Download CIF |
| MACE-OFF | P21/c (14) | 11.663 | 6.530 | 19.690 | 90.00 | 124.18 | 90.00 | -131513.804 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 11.817 | 6.594 | 20.064 | 90.00 | 124.19 | 90.00 | -846.688 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.180 | 6.710 | 19.398 | 90.00 | 124.41 | 90.00 | -852.440 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.369 | 6.578 | 19.405 | 90.00 | 121.47 | 90.00 | -131513.730 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.492 | 6.653 | 19.686 | 90.00 | 120.43 | 90.00 | -846.600 eV | 1.33% | 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.