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) | 11.375 | 10.387 | 19.904 | 90.00 | 121.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.009 | 10.402 | 19.623 | 90.00 | 120.60 | 90.00 | -1346.125 eV | 0.87% | Download CIF |
| MACE-OFF | P21/c (14) | 11.213 | 10.050 | 19.192 | 90.00 | 120.59 | 90.00 | -143064.985 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 11.371 | 10.285 | 19.810 | 90.00 | 121.13 | 90.00 | -1339.975 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.967 | 10.413 | 19.456 | 90.00 | 120.30 | 90.00 | -1346.124 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.095 | 10.105 | 19.163 | 90.00 | 119.97 | 90.00 | -143064.976 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.244 | 10.280 | 19.608 | 90.00 | 120.50 | 90.00 | -1340.034 eV | 0.70% | 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.