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) | 13.643 | 6.680 | 19.242 | 90.00 | 128.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.347 | 6.601 | 18.627 | 90.00 | 129.50 | 90.00 | -898.089 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 13.434 | 6.412 | 19.045 | 90.00 | 129.57 | 90.00 | -103278.829 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 13.551 | 6.657 | 19.144 | 90.00 | 128.33 | 90.00 | -894.578 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.507 | 6.662 | 18.657 | 90.00 | 131.75 | 90.00 | -898.093 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.663 | 6.528 | 19.127 | 90.00 | 132.00 | 90.00 | -103278.825 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.660 | 6.909 | 19.221 | 90.00 | 132.50 | 90.00 | -894.387 eV | 1.00% | 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.