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) | 17.994 | 4.059 | 21.625 | 90.00 | 99.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.608 | 3.919 | 21.398 | 90.00 | 100.45 | 90.00 | -1033.749 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 17.498 | 3.847 | 21.199 | 90.00 | 96.97 | 90.00 | -118602.249 kJ/mol | 1.90% | Download CIF |
| UMA Best | P21/c (14) | 18.013 | 4.059 | 21.637 | 90.00 | 99.59 | 90.00 | -1029.618 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.366 | 3.899 | 21.720 | 90.00 | 99.33 | 90.00 | -1033.608 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.516 | 3.928 | 20.760 | 90.00 | 96.85 | 90.00 | -118602.112 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.762 | 4.036 | 21.232 | 90.00 | 98.47 | 90.00 | -1029.532 eV | 0.72% | 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.