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 | P2/c (13) | 17.465 | 4.843 | 22.478 | 90.00 | 129.57 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 16.813 | 5.264 | 22.146 | 90.00 | 129.66 | 90.00 | -964.170 eV | 2.32% | Download CIF |
| MACE-OFF | P2/c (13) | 17.288 | 4.851 | 22.010 | 90.00 | 129.35 | 90.00 | -124248.092 kJ/mol | 0.56% | Download CIF |
| UMA Best | P2/c (13) | 17.474 | 4.846 | 22.493 | 90.00 | 129.57 | 90.00 | -961.198 eV | 0.03% | Download CIF |
| GAFF+MACE | P2/c (13) | 16.810 | 5.263 | 22.147 | 90.00 | 129.64 | 90.00 | -964.170 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 17.235 | 4.855 | 21.842 | 90.00 | 128.64 | 90.00 | -124248.090 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P2/c (13) | 17.563 | 4.858 | 22.608 | 90.00 | 129.98 | 90.00 | -961.204 eV | 0.28% | 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.