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) | 9.150 | 9.164 | 11.325 | 112.03 | 102.58 | 98.48 | - | - | Download CIF |
| MACE | P-1 (2) | 9.157 | 9.166 | 11.036 | 103.68 | 111.08 | 98.47 | -545.960 eV | 2.00% | Download CIF |
| MACE-OFF | P-1 (2) | 8.942 | 8.991 | 11.243 | 102.63 | 113.01 | 98.31 | -70436.708 kJ/mol | 2.66% | Download CIF |
| UMA Best | P-1 (2) | 9.157 | 9.168 | 11.331 | 112.04 | 102.57 | 98.47 | -543.938 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.151 | 9.265 | 11.186 | 107.29 | 109.83 | 100.30 | -545.915 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.935 | 8.962 | 11.320 | 103.74 | 113.01 | 98.20 | -70436.705 kJ/mol | 2.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.103 | 9.128 | 11.537 | 105.73 | 110.73 | 98.96 | -543.862 eV | 1.84% | 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.