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) | 10.671 | 4.939 | 16.839 | 90.00 | 107.36 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.634 | 4.698 | 16.819 | 90.00 | 108.14 | 90.00 | -590.770 eV | 0.96% | Download CIF |
| MACE-OFF | P21 (4) | 10.447 | 4.774 | 16.638 | 90.00 | 107.53 | 90.00 | -73311.101 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21 (4) | 10.675 | 4.941 | 16.853 | 90.00 | 107.35 | 90.00 | -587.673 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 10.901 | 4.540 | 16.830 | 90.00 | 108.59 | 90.00 | -590.781 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.619 | 4.689 | 16.741 | 90.00 | 108.43 | 90.00 | -73311.111 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21 (4) | 11.156 | 4.721 | 16.850 | 90.00 | 107.76 | 90.00 | -587.615 eV | 1.54% | 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.