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) | 25.911 | 4.675 | 23.299 | 90.00 | 104.44 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.969 | 4.558 | 23.520 | 90.00 | 109.17 | 90.00 | -1780.957 eV | 1.05% | Download CIF |
| MACE-OFF | C2/c (15) | 26.066 | 4.471 | 23.208 | 90.00 | 104.31 | 90.00 | -220132.168 kJ/mol | 0.90% | Download CIF |
| UMA Best | C2/c (15) | 25.921 | 4.676 | 23.304 | 90.00 | 104.43 | 90.00 | -1773.685 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.888 | 4.610 | 23.333 | 90.00 | 111.64 | 90.00 | -1780.676 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.842 | 4.564 | 23.105 | 90.00 | 111.49 | 90.00 | -220130.386 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.820 | 4.732 | 23.606 | 90.00 | 111.83 | 90.00 | -1771.338 eV | 1.17% | 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.