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) | 9.994 | 11.413 | 20.366 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.686 | 10.707 | 20.121 | 90.00 | 90.00 | 90.00 | -1577.083 eV | 1.74% | Download CIF |
| MACE-OFF | P212121 (19) | 9.651 | 11.273 | 19.842 | 90.00 | 90.00 | 90.00 | -179067.572 kJ/mol | 1.21% | Download CIF |
| UMA Best | P212121 (19) | 9.869 | 11.437 | 20.286 | 90.00 | 90.00 | 90.00 | -1567.676 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.520 | 10.612 | 20.724 | 90.00 | 90.00 | 90.00 | -1577.112 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.415 | 11.093 | 20.671 | 90.00 | 90.00 | 90.00 | -179067.354 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.676 | 11.159 | 20.912 | 90.00 | 90.00 | 90.00 | -1567.540 eV | 1.35% | 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.