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 | P-1 (2) | 6.788 | 8.493 | 13.935 | 104.17 | 101.22 | 90.12 | - | - | Download CIF |
| MACE | P-1 (2) | 6.815 | 8.550 | 14.074 | 105.15 | 101.22 | 90.36 | -556.837 eV | 0.46% | Download CIF |
| MACE-OFF | P-1 (2) | 6.598 | 8.282 | 13.688 | 104.25 | 101.06 | 90.64 | -59003.905 kJ/mol | 1.25% | Download CIF |
| UMA Best | P-1 (2) | 6.793 | 8.498 | 13.943 | 104.17 | 101.23 | 90.14 | -554.659 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.791 | 8.608 | 14.135 | 105.81 | 101.64 | 90.93 | -556.810 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.581 | 8.267 | 13.621 | 103.67 | 101.29 | 90.42 | -59003.902 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.814 | 8.636 | 13.890 | 75.36 | 77.99 | 89.96 | -554.644 eV | 5.23% | 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.