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) | 7.287 | 16.890 | 14.388 | 90.00 | 90.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.370 | 16.579 | 14.225 | 90.00 | 90.77 | 90.00 | -1185.970 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 7.229 | 16.728 | 14.296 | 90.00 | 90.17 | 90.00 | -142994.913 kJ/mol | 0.40% | Download CIF |
| UMA Best | P21/c (14) | 7.326 | 16.961 | 14.433 | 90.00 | 90.09 | 90.00 | -1178.529 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.633 | 17.011 | 13.562 | 90.00 | 92.66 | 90.00 | -1186.092 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.185 | 16.742 | 14.207 | 90.00 | 90.49 | 90.00 | -142994.904 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.481 | 17.534 | 14.042 | 90.00 | 91.61 | 90.00 | -1178.247 eV | 1.62% | 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.