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) | 9.499 | 13.958 | 13.419 | 90.00 | 112.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.601 | 14.193 | 13.450 | 90.00 | 112.26 | 90.00 | -1197.741 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 9.369 | 13.779 | 13.328 | 90.00 | 113.83 | 90.00 | -128605.267 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 9.518 | 13.983 | 13.443 | 90.00 | 112.64 | 90.00 | -1193.503 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.639 | 14.026 | 13.513 | 90.00 | 112.09 | 90.00 | -1197.837 eV | 0.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.518 | 13.435 | 13.399 | 90.00 | 113.27 | 90.00 | -128605.238 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.800 | 13.465 | 13.624 | 90.00 | 111.83 | 90.00 | -1193.370 eV | 1.45% | 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.