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 | I222 (23) | 6.896 | 14.102 | 20.342 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | I222 (23) | 6.910 | 13.698 | 20.923 | 90.00 | 90.00 | 90.00 | -1348.384 eV | 0.99% | Download CIF |
| MACE-OFF | I222 (23) | 6.662 | 13.971 | 20.566 | 90.00 | 90.00 | 90.00 | -165671.713 kJ/mol | 0.91% | Download CIF |
| UMA Best | I222 (23) | 7.046 | 14.226 | 20.644 | 90.00 | 90.00 | 90.00 | -1341.486 eV | 0.76% | Download CIF |
| GAFF+MACE | I222 (23) | 7.041 | 14.507 | 20.334 | 90.00 | 90.00 | 90.00 | -1346.731 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | I222 (23) | 7.891 | 13.692 | 18.359 | 90.00 | 90.00 | 90.00 | -165672.217 kJ/mol | 4.51% | Download CIF |
| GAFF+UMA | I222 (23) | 8.311 | 13.514 | 18.877 | 90.00 | 90.00 | 90.00 | -1341.543 eV | 5.31% | 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.