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) | 10.626 | 9.558 | 14.288 | 90.00 | 124.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.102 | 9.834 | 13.358 | 90.00 | 130.81 | 90.00 | -746.408 eV | 2.93% | Download CIF |
| MACE-OFF | P21/c (14) | 10.416 | 9.206 | 13.967 | 90.00 | 124.56 | 90.00 | -117335.814 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 10.672 | 9.564 | 14.301 | 90.00 | 124.99 | 90.00 | -740.033 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.104 | 9.838 | 13.360 | 90.00 | 130.85 | 90.00 | -746.412 eV | 2.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.328 | 9.007 | 14.164 | 90.00 | 123.63 | 90.00 | -117335.803 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.879 | 9.130 | 14.437 | 90.00 | 123.67 | 90.00 | -739.929 eV | 1.43% | 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.