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 | C2 (5) | 16.800 | 7.775 | 19.469 | 90.00 | 103.81 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 16.784 | 7.772 | 19.472 | 90.00 | 103.83 | 90.00 | -1640.487 eV | 0.03% | Download CIF |
| MACE-OFF | C2 (5) | 16.630 | 7.646 | 19.082 | 90.00 | 102.76 | 90.00 | -153094.504 kJ/mol | 0.87% | Download CIF |
| UMA Best | C2 (5) | 16.805 | 7.777 | 19.475 | 90.00 | 103.80 | 90.00 | -1632.297 eV | 0.02% | Download CIF |
| GAFF+MACE | C2 (5) | 16.008 | 7.775 | 19.899 | 90.00 | 103.98 | 90.00 | -1640.655 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 16.184 | 7.714 | 19.345 | 90.00 | 103.04 | 90.00 | -153094.480 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | C2 (5) | 16.419 | 7.859 | 19.675 | 90.00 | 103.51 | 90.00 | -1632.210 eV | 0.76% | 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.