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) | 10.677 | 13.401 | 25.046 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.659 | 12.764 | 23.988 | 90.00 | 90.00 | 90.00 | -2310.718 eV | 1.53% | Download CIF |
| MACE-OFF | P212121 (19) | 10.465 | 12.987 | 24.754 | 90.00 | 90.00 | 90.00 | -261398.265 kJ/mol | 1.04% | Download CIF |
| UMA Best | P212121 (19) | 10.607 | 13.338 | 25.098 | 90.00 | 90.00 | 90.00 | -2300.175 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.878 | 12.401 | 23.923 | 90.00 | 90.00 | 90.00 | -2310.829 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.543 | 12.929 | 24.624 | 90.00 | 90.00 | 90.00 | -261398.240 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.600 | 13.285 | 24.569 | 90.00 | 90.00 | 90.00 | -2299.830 eV | 0.58% | 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.