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) | 7.166 | 14.123 | 17.911 | 90.00 | 92.58 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.947 | 13.613 | 18.843 | 90.00 | 95.71 | 90.00 | -1229.155 eV | 2.27% | Download CIF |
| MACE-OFF | P21 (4) | 7.275 | 13.742 | 17.651 | 90.00 | 93.39 | 90.00 | -165289.891 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21 (4) | 7.178 | 14.153 | 17.942 | 90.00 | 92.53 | 90.00 | -1223.429 eV | 0.10% | Download CIF |
| GAFF+MACE | P21 (4) | 6.979 | 14.148 | 9.364 | 90.00 | 110.56 | 90.00 | -614.127 eV | 10.08% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.035 | 14.734 | 9.052 | 90.00 | 110.38 | 90.00 | -82644.715 kJ/mol | 10.92% | Download CIF |
| GAFF+UMA | P21 (4) | 7.027 | 14.915 | 9.210 | 90.00 | 110.00 | 90.00 | -611.636 eV | 10.97% | 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.