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) | 7.449 | 6.174 | 11.228 | 90.00 | 104.69 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.240 | 6.190 | 11.227 | 90.00 | 104.41 | 90.00 | -337.857 eV | 0.54% | Download CIF |
| MACE-OFF | P21 (4) | 7.258 | 6.091 | 10.796 | 90.00 | 103.26 | 90.00 | -34219.187 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21 (4) | 7.453 | 6.181 | 11.243 | 90.00 | 104.69 | 90.00 | -337.792 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 7.066 | 6.341 | 10.882 | 90.00 | 102.10 | 90.00 | -337.844 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.139 | 6.179 | 10.624 | 90.00 | 101.59 | 90.00 | -34219.194 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P21 (4) | 7.295 | 6.237 | 11.109 | 90.00 | 103.30 | 90.00 | -337.774 eV | 0.82% | 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.