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) | 12.136 | 10.907 | 19.166 | 90.00 | 120.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.095 | 10.816 | 18.982 | 90.00 | 121.08 | 90.00 | -1459.805 eV | 0.39% | Download CIF |
| MACE-OFF | P21/c (14) | 11.766 | 10.821 | 18.851 | 90.00 | 120.36 | 90.00 | -163974.812 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 12.139 | 10.909 | 19.168 | 90.00 | 120.73 | 90.00 | -1457.054 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.476 | 10.676 | 18.355 | 90.00 | 121.52 | 90.00 | -1459.770 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.755 | 10.910 | 18.589 | 90.00 | 119.70 | 90.00 | -163974.798 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.807 | 10.831 | 17.730 | 90.00 | 118.36 | 90.00 | -1456.559 eV | 2.51% | 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.