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 | P21/c (14) | 8.069 | 22.981 | 13.545 | 90.00 | 110.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.125 | 22.426 | 13.339 | 90.00 | 110.35 | 90.00 | -1567.731 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 8.098 | 22.779 | 13.143 | 90.00 | 110.64 | 90.00 | -170683.316 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 8.072 | 22.989 | 13.548 | 90.00 | 110.15 | 90.00 | -1562.946 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.071 | 22.821 | 13.138 | 90.00 | 110.32 | 90.00 | -1567.645 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.093 | 22.937 | 13.025 | 90.00 | 110.80 | 90.00 | -170683.320 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.090 | 23.275 | 13.452 | 90.00 | 110.35 | 90.00 | -1562.777 eV | 0.39% | 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.