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) | 3.873 | 13.588 | 15.558 | 90.00 | 97.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.658 | 13.971 | 14.935 | 90.00 | 100.73 | 90.00 | -518.574 eV | 2.37% | Download CIF |
| MACE-OFF | P21/c (14) | 3.695 | 13.302 | 15.173 | 90.00 | 95.47 | 90.00 | -73313.172 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 3.906 | 13.680 | 15.635 | 90.00 | 97.29 | 90.00 | -516.707 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.593 | 14.434 | 14.260 | 90.00 | 96.34 | 90.00 | -518.618 eV | 3.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.659 | 13.534 | 14.919 | 90.00 | 94.59 | 90.00 | -73313.113 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.890 | 14.352 | 15.103 | 90.00 | 96.45 | 90.00 | -516.553 eV | 1.59% | 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.