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) | 7.692 | 20.247 | 8.346 | 90.00 | 120.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.699 | 19.098 | 8.373 | 90.00 | 121.92 | 90.00 | -742.057 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 7.513 | 19.700 | 8.157 | 90.00 | 119.42 | 90.00 | -97049.359 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 7.674 | 20.163 | 8.338 | 90.00 | 120.10 | 90.00 | -736.678 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.688 | 18.959 | 8.441 | 90.00 | 122.13 | 90.00 | -742.052 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.607 | 19.542 | 8.186 | 90.00 | 120.16 | 90.00 | -97049.411 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.661 | 19.383 | 8.546 | 90.00 | 121.28 | 90.00 | -736.548 eV | 1.28% | 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.