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) | 25.910 | 7.732 | 14.320 | 90.00 | 107.91 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 25.804 | 7.686 | 14.267 | 90.00 | 107.61 | 90.00 | -1784.751 eV | 0.26% | Download CIF |
| MACE-OFF | C2 (5) | 25.551 | 7.700 | 13.939 | 90.00 | 106.76 | 90.00 | -201508.112 kJ/mol | 0.85% | Download CIF |
| UMA Best | C2 (5) | 25.914 | 7.735 | 14.324 | 90.00 | 107.89 | 90.00 | -1775.563 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 25.655 | 7.795 | 13.908 | 90.00 | 107.72 | 90.00 | -1784.414 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 25.720 | 7.781 | 13.800 | 90.00 | 107.85 | 90.00 | -201507.996 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | C2 (5) | 25.856 | 7.917 | 14.080 | 90.00 | 108.48 | 90.00 | -1775.423 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.