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 | Pna21 (33) | 18.368 | 17.649 | 4.578 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 20.653 | 18.333 | 4.036 | 90.00 | 90.00 | 90.00 | -1037.031 eV | 4.69% | Download CIF |
| MACE-OFF | Pna21 (33) | 18.437 | 17.537 | 4.309 | 90.00 | 90.00 | 90.00 | -105511.183 kJ/mol | 1.15% | Download CIF |
| UMA Best | Pna21 (33) | 18.380 | 17.669 | 4.580 | 90.00 | 90.00 | 90.00 | -1032.813 eV | 0.04% | Download CIF |
| GAFF+MACE | Pna21 (33) | 18.504 | 17.300 | 4.665 | 90.00 | 90.00 | 90.00 | -1036.500 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 18.883 | 17.135 | 4.363 | 90.00 | 90.00 | 90.00 | -105511.124 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | Pna21 (33) | 18.556 | 17.321 | 4.635 | 90.00 | 90.00 | 90.00 | -1032.807 eV | 0.69% | 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.