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 | Fdd2 (43) | 12.649 | 25.526 | 9.480 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 11.987 | 24.298 | 9.601 | 90.00 | 90.00 | 90.00 | -1939.346 eV | 1.89% | Download CIF |
| MACE-OFF | Fdd2 (43) | 12.156 | 25.203 | 9.529 | 90.00 | 90.00 | 90.00 | -289333.627 kJ/mol | 0.94% | Download CIF |
| UMA | Fdd2 (43) | 12.933 | 26.026 | 9.644 | 90.00 | 90.00 | 90.00 | -1917.854 eV | 0.99% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 12.243 | 24.072 | 9.521 | 90.00 | 90.00 | 90.00 | -1938.488 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF Best | Fdd2 (43) | 12.265 | 25.199 | 9.406 | 90.00 | 90.00 | 90.00 | -289333.496 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 13.085 | 25.777 | 9.631 | 90.00 | 90.00 | 90.00 | -1917.734 eV | 1.00% | 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.