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 | P-1 (2) | 7.267 | 9.643 | 11.445 | 69.94 | 73.71 | 76.67 | - | - | Download CIF |
| MACE | P-1 (2) | 6.883 | 9.885 | 11.571 | 67.54 | 74.41 | 77.95 | -468.708 eV | 1.89% | Download CIF |
| MACE-OFF | P-1 (2) | 7.030 | 9.292 | 11.401 | 69.53 | 72.25 | 77.42 | -56883.953 kJ/mol | 1.46% | Download CIF |
| UMA Best | P-1 (2) | 7.246 | 9.549 | 11.401 | 70.08 | 74.14 | 76.85 | -465.542 eV | 0.34% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.655 | 9.580 | 11.145 | 87.45 | 79.10 | 76.62 | -468.806 eV | 4.08% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.869 | 9.226 | 11.218 | 85.02 | 78.41 | 75.28 | -56883.674 kJ/mol | 3.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.855 | 9.652 | 11.396 | 83.94 | 77.59 | 74.33 | -465.371 eV | 2.90% | 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.