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) | 6.065 | 5.965 | 14.695 | 90.00 | 91.14 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.840 | 5.939 | 14.416 | 90.00 | 90.05 | 90.00 | -363.211 eV | 1.11% | Download CIF |
| MACE-OFF | P21 (4) | 6.083 | 5.817 | 14.143 | 90.00 | 91.46 | 90.00 | -46652.435 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21 (4) | 6.052 | 5.943 | 14.674 | 90.00 | 91.07 | 90.00 | -361.856 eV | 0.13% | Download CIF |
| GAFF+MACE | P21 (4) | 5.726 | 6.143 | 14.279 | 90.00 | 93.36 | 90.00 | -363.242 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.089 | 5.851 | 13.979 | 90.00 | 92.98 | 90.00 | -46652.418 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21 (4) | 6.027 | 6.102 | 14.246 | 90.00 | 92.03 | 90.00 | -361.777 eV | 1.08% | 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.