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) | 7.640 | 7.252 | 22.156 | 90.00 | 104.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.675 | 7.293 | 22.254 | 90.00 | 105.29 | 90.00 | -805.994 eV | 0.28% | Download CIF |
| MACE-OFF | P21/c (14) | 7.339 | 7.104 | 21.687 | 90.00 | 107.62 | 90.00 | -79143.316 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21/c (14) | 7.645 | 7.254 | 22.180 | 90.00 | 104.97 | 90.00 | -802.375 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.548 | 7.296 | 22.681 | 90.00 | 104.59 | 90.00 | -805.680 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.393 | 6.864 | 22.316 | 90.00 | 105.80 | 90.00 | -79143.167 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.577 | 6.977 | 22.760 | 90.00 | 103.80 | 90.00 | -802.322 eV | 1.33% | 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.