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) | 13.054 | 10.352 | 16.560 | 90.00 | 90.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.268 | 10.449 | 16.089 | 90.00 | 90.40 | 90.00 | -1455.396 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 12.675 | 10.080 | 16.172 | 90.00 | 90.78 | 90.00 | -154037.767 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 13.058 | 10.304 | 16.358 | 90.00 | 91.18 | 90.00 | -1449.210 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.852 | 9.928 | 16.389 | 90.00 | 90.80 | 90.00 | -1454.974 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.844 | 9.929 | 16.497 | 90.00 | 90.88 | 90.00 | -154037.649 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.920 | 10.015 | 16.621 | 90.00 | 90.57 | 90.00 | -1449.187 eV | 0.79% | 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.