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 | Pbcm (57) | 5.795 | 15.929 | 27.099 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcm (57) | 6.052 | 15.157 | 26.446 | 90.00 | 90.00 | 90.00 | -1692.096 eV | 1.95% | Download CIF |
| MACE-OFF | Pbcm (57) | 5.772 | 15.146 | 27.054 | 90.00 | 90.00 | 90.00 | -187127.002 kJ/mol | 0.91% | Download CIF |
| UMA Best | Pbcm (57) | 5.810 | 15.765 | 27.114 | 90.00 | 90.00 | 90.00 | -1685.530 eV | 0.23% | Download CIF |
| GAFF+MACE | Pbcm (57) | 6.038 | 15.177 | 26.489 | 90.00 | 90.00 | 90.00 | -1692.014 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | Pbcm (57) | 5.755 | 14.920 | 26.998 | 90.00 | 90.00 | 90.00 | -187127.036 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | Pbcm (57) | 5.836 | 15.493 | 27.250 | 90.00 | 90.00 | 90.00 | -1685.472 eV | 0.67% | 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.