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) | 15.743 | 6.147 | 16.534 | 90.00 | 102.19 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 15.644 | 6.168 | 16.214 | 90.00 | 102.17 | 90.00 | -1047.880 eV | 0.49% | Download CIF |
| MACE-OFF | P21 (4) | 15.631 | 5.987 | 16.333 | 90.00 | 102.78 | 90.00 | -112539.644 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21 (4) | 15.749 | 6.150 | 16.540 | 90.00 | 102.20 | 90.00 | -1043.138 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 15.670 | 6.320 | 15.680 | 90.00 | 101.37 | 90.00 | -1047.937 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 15.822 | 6.061 | 16.052 | 90.00 | 102.35 | 90.00 | -112539.639 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21 (4) | 15.904 | 6.144 | 16.240 | 90.00 | 102.20 | 90.00 | -1043.104 eV | 0.48% | 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.