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) | 8.332 | 8.779 | 9.874 | 81.78 | 82.08 | 83.14 | - | - | Download CIF |
| MACE | P-1 (2) | 8.072 | 8.555 | 9.887 | 82.80 | 80.25 | 83.41 | -506.411 eV | 1.25% | Download CIF |
| MACE-OFF | P-1 (2) | 8.145 | 8.630 | 9.689 | 81.45 | 81.54 | 83.04 | -58166.655 kJ/mol | 1.06% | Download CIF |
| UMA Best | P-1 (2) | 8.335 | 8.783 | 9.884 | 81.79 | 82.06 | 83.13 | -503.233 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.564 | 8.837 | 10.051 | 87.44 | 81.88 | 82.44 | -506.429 eV | 2.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.609 | 8.937 | 10.032 | 88.36 | 82.61 | 80.10 | -58166.533 kJ/mol | 2.95% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.736 | 9.080 | 10.240 | 88.65 | 82.75 | 79.96 | -503.111 eV | 3.37% | 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.