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 | P212121 (19) | 5.645 | 13.538 | 14.427 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.510 | 13.063 | 13.396 | 90.00 | 90.00 | 90.00 | -717.129 eV | 2.17% | Download CIF |
| MACE-OFF | P212121 (19) | 5.654 | 13.266 | 13.479 | 90.00 | 90.00 | 90.00 | -84848.604 kJ/mol | 1.45% | Download CIF |
| UMA Best | P212121 (19) | 5.622 | 13.513 | 14.402 | 90.00 | 90.00 | 90.00 | -715.215 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.754 | 12.946 | 14.935 | 90.00 | 90.00 | 90.00 | -716.371 eV | 3.94% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.976 | 13.208 | 14.783 | 90.00 | 90.00 | 90.00 | -84848.543 kJ/mol | 2.79% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.198 | 13.258 | 14.978 | 90.00 | 90.00 | 90.00 | -714.529 eV | 2.30% | 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.