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) | 14.748 | 15.549 | 17.801 | 90.00 | 113.90 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 14.389 | 15.284 | 17.168 | 90.00 | 108.54 | 90.00 | -2445.261 eV | 1.78% | Download CIF |
| MACE-OFF | P21 (4) | 14.623 | 15.284 | 17.475 | 90.00 | 113.19 | 90.00 | -315080.740 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21 (4) | 14.739 | 15.623 | 17.738 | 90.00 | 113.16 | 90.00 | -2436.686 eV | 0.22% | Download CIF |
| GAFF+MACE | P21 (4) | 14.430 | 15.117 | 17.168 | 90.00 | 108.49 | 90.00 | -2445.475 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 14.479 | 15.317 | 17.418 | 90.00 | 113.24 | 90.00 | -315080.927 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21 (4) | 14.690 | 15.638 | 17.714 | 90.00 | 113.29 | 90.00 | -2436.625 eV | 0.30% | 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.