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 | C2 (5) | 28.687 | 6.604 | 6.334 | 90.00 | 97.95 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 26.664 | 6.494 | 6.121 | 90.00 | 97.75 | 90.00 | -826.348 eV | 2.03% | Download CIF |
| MACE-OFF | C2 (5) | 26.662 | 6.521 | 6.691 | 90.00 | 99.68 | 90.00 | -113012.575 kJ/mol | 2.48% | Download CIF |
| UMA | C2 (5) | 28.142 | 6.629 | 6.462 | 90.00 | 97.43 | 90.00 | -820.934 eV | 0.76% | Download CIF |
| GAFF+MACE | C2 (5) | 27.017 | 6.462 | 6.119 | 90.00 | 97.73 | 90.00 | -826.318 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 26.905 | 6.517 | 6.599 | 90.00 | 99.24 | 90.00 | -113012.545 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA Best | C2 (5) | 28.427 | 6.608 | 6.400 | 90.00 | 97.51 | 90.00 | -820.869 eV | 0.38% | 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.