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) | 6.797 | 7.756 | 22.740 | 81.48 | 88.29 | 68.10 | - | - | Download CIF |
| MACE | P-1 (2) | 6.483 | 7.811 | 22.679 | 81.87 | 83.34 | 69.20 | -725.841 eV | 1.53% | Download CIF |
| MACE-OFF | P-1 (2) | 6.730 | 7.107 | 21.061 | 94.02 | 95.87 | 108.26 | -83221.666 kJ/mol | 8.37% | Download CIF |
| UMA | P-1 (2) | 6.641 | 7.803 | 23.024 | 81.54 | 84.50 | 69.64 | -723.260 eV | 1.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.586 | 7.952 | 21.729 | 83.63 | 82.22 | 68.05 | -726.277 eV | 2.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.680 | 7.526 | 22.318 | 82.65 | 85.33 | 67.46 | -84096.284 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 6.816 | 7.733 | 22.869 | 81.48 | 85.48 | 68.95 | -723.349 eV | 0.53% | 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.