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/c (14) | 6.169 | 5.410 | 22.805 | 90.00 | 99.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.846 | 5.596 | 22.268 | 90.00 | 97.33 | 90.00 | -514.209 eV | 2.05% | Download CIF |
| MACE-OFF | P21/c (14) | 6.092 | 5.342 | 22.179 | 90.00 | 99.96 | 90.00 | -60163.603 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 6.171 | 5.411 | 22.820 | 90.00 | 99.68 | 90.00 | -513.270 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.968 | 5.685 | 21.334 | 90.00 | 98.50 | 90.00 | -514.178 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.177 | 5.600 | 20.984 | 90.00 | 101.62 | 90.00 | -60163.629 kJ/mol | 2.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.162 | 5.514 | 21.730 | 90.00 | 100.33 | 90.00 | -513.276 eV | 1.19% | 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.