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) | 20.815 | 43.427 | 6.236 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 20.419 | 43.014 | 6.102 | 90.00 | 90.00 | 90.00 | -3602.222 eV | 0.83% | Download CIF |
| MACE-OFF Best | Fdd2 (43) | 20.951 | 42.661 | 6.216 | 90.00 | 90.00 | 90.00 | -556645.638 kJ/mol | 0.46% | Download CIF |
| UMA | Fdd2 (43) | 21.318 | 44.661 | 6.360 | 90.00 | 90.00 | 90.00 | -3573.548 eV | 1.21% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 21.047 | 42.641 | 5.976 | 90.00 | 90.00 | 90.00 | -3602.932 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 21.103 | 42.575 | 6.178 | 90.00 | 90.00 | 90.00 | -556646.552 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 21.426 | 43.775 | 6.331 | 90.00 | 90.00 | 90.00 | -3575.760 eV | 0.88% | 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.