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) | 8.097 | 13.545 | 7.739 | 90.00 | 118.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.018 | 13.394 | 7.777 | 90.00 | 118.64 | 90.00 | -520.433 eV | 0.44% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.091 | 13.438 | 7.754 | 90.00 | 118.50 | 90.00 | -84502.819 kJ/mol | 0.18% | Download CIF |
| UMA | P21/c (14) | 8.043 | 13.640 | 7.897 | 90.00 | 118.05 | 90.00 | -518.191 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.857 | 13.413 | 7.891 | 90.00 | 118.22 | 90.00 | -520.452 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.974 | 13.960 | 7.523 | 90.00 | 114.71 | 90.00 | -84501.750 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.974 | 13.893 | 7.982 | 90.00 | 119.31 | 90.00 | -517.786 eV | 1.27% | 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.