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) | 17.922 | 3.933 | 38.264 | 90.00 | 115.32 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 17.456 | 3.886 | 37.663 | 90.00 | 114.98 | 90.00 | -1526.906 eV | 0.92% | Download CIF |
| MACE-OFF | P2/c (13) | 17.012 | 3.134 | 35.874 | 90.00 | 116.49 | 90.00 | -196505.955 kJ/mol | 5.38% | Download CIF |
| UMA Best | P2/c (13) | 17.920 | 3.933 | 38.263 | 90.00 | 115.31 | 90.00 | -1522.716 eV | 0.00% | Download CIF |
| GAFF+MACE | P2/c (13) | 17.457 | 3.865 | 38.000 | 90.00 | 115.93 | 90.00 | -1526.773 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 17.468 | 3.746 | 38.114 | 90.00 | 115.63 | 90.00 | -198220.028 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P2/c (13) | 17.874 | 3.942 | 38.368 | 90.00 | 115.94 | 90.00 | -1522.463 eV | 0.18% | 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.