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) | 4.691 | 13.602 | 13.896 | 90.00 | 93.09 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.675 | 13.447 | 13.660 | 90.00 | 92.15 | 90.00 | -616.284 eV | 0.62% | Download CIF |
| MACE-OFF | P21 (4) | 4.405 | 13.448 | 14.073 | 90.00 | 92.79 | 90.00 | -70478.667 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21 (4) | 4.693 | 13.608 | 13.906 | 90.00 | 93.09 | 90.00 | -613.598 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 4.726 | 13.394 | 13.567 | 90.00 | 91.12 | 90.00 | -616.289 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.358 | 13.847 | 13.912 | 90.00 | 93.14 | 90.00 | -70478.631 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21 (4) | 4.519 | 14.009 | 13.912 | 90.00 | 92.64 | 90.00 | -613.560 eV | 1.17% | 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.