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/c (15) | 20.867 | 10.434 | 18.530 | 90.00 | 101.95 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.765 | 10.481 | 18.146 | 90.00 | 101.98 | 90.00 | -2642.758 eV | 0.50% | Download CIF |
| MACE-OFF | C2/c (15) | 20.757 | 10.333 | 18.446 | 90.00 | 102.29 | 90.00 | -266780.324 kJ/mol | 0.36% | Download CIF |
| UMA Best | C2/c (15) | 20.872 | 10.436 | 18.533 | 90.00 | 101.95 | 90.00 | -2633.737 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.314 | 10.777 | 17.678 | 90.00 | 106.05 | 90.00 | -2644.011 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.410 | 10.085 | 18.342 | 90.00 | 105.87 | 90.00 | -266780.435 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.542 | 10.273 | 18.437 | 90.00 | 105.01 | 90.00 | -2633.555 eV | 1.16% | 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.