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) | 13.253 | 12.619 | 18.810 | 90.00 | 131.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.811 | 12.588 | 18.092 | 90.00 | 130.76 | 90.00 | -1600.459 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 13.047 | 12.432 | 18.387 | 90.00 | 131.37 | 90.00 | -158914.540 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 13.231 | 12.620 | 18.734 | 90.00 | 131.33 | 90.00 | -1595.457 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.660 | 12.567 | 17.735 | 90.00 | 130.35 | 90.00 | -1600.482 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.970 | 12.439 | 17.981 | 90.00 | 129.51 | 90.00 | -158914.396 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.151 | 12.521 | 18.304 | 90.00 | 129.10 | 90.00 | -1595.310 eV | 0.89% | 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.