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) | 15.548 | 8.314 | 11.366 | 90.00 | 110.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.025 | 8.260 | 10.156 | 90.00 | 106.33 | 90.00 | -924.554 eV | 2.74% | Download CIF |
| MACE-OFF | P21/c (14) | 15.218 | 8.155 | 11.031 | 90.00 | 108.76 | 90.00 | -106149.853 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 15.550 | 8.317 | 11.368 | 90.00 | 110.02 | 90.00 | -921.499 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.015 | 8.265 | 10.144 | 90.00 | 106.27 | 90.00 | -924.555 eV | 2.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.034 | 8.185 | 11.062 | 90.00 | 108.74 | 90.00 | -106149.852 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.221 | 8.379 | 11.309 | 90.00 | 109.06 | 90.00 | -921.408 eV | 0.65% | 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.