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) | 7.215 | 16.012 | 16.417 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.870 | 15.280 | 15.835 | 90.00 | 90.00 | 90.00 | -1239.762 eV | 2.15% | Download CIF |
| MACE-OFF | P212121 (19) | 7.124 | 15.473 | 15.850 | 90.00 | 90.00 | 90.00 | -133313.754 kJ/mol | 1.35% | Download CIF |
| UMA Best | P212121 (19) | 7.126 | 15.998 | 16.238 | 90.00 | 90.00 | 90.00 | -1228.803 eV | 0.40% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.886 | 15.160 | 15.846 | 90.00 | 90.00 | 90.00 | -1239.774 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.433 | 15.476 | 15.483 | 90.00 | 90.00 | 90.00 | -133313.493 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.428 | 15.625 | 15.848 | 90.00 | 90.00 | 90.00 | -1228.658 eV | 1.47% | 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.