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) | 8.432 | 9.095 | 12.028 | 92.25 | 102.28 | 99.50 | - | - | Download CIF |
| MACE | P-1 (2) | 8.337 | 8.965 | 11.885 | 90.83 | 104.33 | 98.76 | -609.873 eV | 1.02% | Download CIF |
| MACE-OFF | P-1 (2) | 8.323 | 8.846 | 11.889 | 92.52 | 102.63 | 99.43 | -68607.042 kJ/mol | 0.93% | Download CIF |
| UMA Best | P-1 (2) | 8.436 | 9.099 | 12.031 | 92.25 | 102.28 | 99.51 | -606.007 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.786 | 9.725 | 12.723 | 100.27 | 105.65 | 105.61 | -609.331 eV | 5.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.774 | 9.704 | 12.583 | 99.79 | 103.59 | 106.67 | -68606.986 kJ/mol | 4.67% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.052 | 9.779 | 12.856 | 100.50 | 103.67 | 105.90 | -605.729 eV | 4.64% | 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.