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) | 8.770 | 9.248 | 12.047 | 100.06 | 102.35 | 115.53 | - | - | Download CIF |
| MACE | P-1 (2) | 8.671 | 9.020 | 11.645 | 99.68 | 101.69 | 117.06 | -547.517 eV | 1.39% | Download CIF |
| MACE-OFF | P-1 (2) | 8.650 | 8.976 | 11.700 | 99.91 | 102.91 | 115.63 | -59432.429 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 8.777 | 9.249 | 12.053 | 100.05 | 102.37 | 115.51 | -544.905 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.651 | 8.871 | 11.676 | 102.48 | 101.42 | 115.58 | -547.442 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.618 | 8.918 | 11.886 | 103.40 | 100.91 | 113.75 | -59432.302 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.823 | 9.193 | 12.021 | 102.98 | 101.17 | 114.37 | -544.852 eV | 0.72% | 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.