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) | 9.710 | 9.247 | 19.983 | 90.00 | 111.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.149 | 9.286 | 19.883 | 90.00 | 113.66 | 90.00 | -1133.437 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 9.635 | 8.958 | 19.937 | 90.00 | 111.14 | 90.00 | -114950.537 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 9.713 | 9.249 | 19.990 | 90.00 | 111.34 | 90.00 | -1127.904 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.145 | 9.253 | 19.913 | 90.00 | 113.77 | 90.00 | -1133.443 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.375 | 8.958 | 19.892 | 90.00 | 111.64 | 90.00 | -114950.655 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.524 | 9.265 | 20.042 | 90.00 | 111.60 | 90.00 | -1127.851 eV | 0.43% | 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.