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) | 7.617 | 21.660 | 13.267 | 90.00 | 101.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.553 | 20.829 | 13.284 | 90.00 | 101.54 | 90.00 | -1498.791 eV | 0.82% | Download CIF |
| MACE-OFF | P21/c (14) | 7.327 | 21.141 | 13.223 | 90.00 | 100.63 | 90.00 | -150126.376 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 7.617 | 21.666 | 13.275 | 90.00 | 101.32 | 90.00 | -1491.563 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.747 | 20.624 | 13.457 | 90.00 | 106.08 | 90.00 | -1498.708 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.367 | 20.992 | 13.302 | 90.00 | 101.45 | 90.00 | -150126.367 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.636 | 21.446 | 13.624 | 90.00 | 105.66 | 90.00 | -1491.308 eV | 1.06% | 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.