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) | 4.883 | 9.211 | 14.665 | 76.14 | 82.69 | 87.38 | - | - | Download CIF |
| MACE | P-1 (2) | 4.631 | 8.994 | 14.628 | 76.22 | 82.12 | 87.78 | -436.225 eV | 1.40% | Download CIF |
| MACE-OFF | P-1 (2) | 4.780 | 8.846 | 14.486 | 77.98 | 83.50 | 88.86 | -55906.564 kJ/mol | 1.60% | Download CIF |
| UMA Best | P-1 (2) | 4.838 | 9.114 | 14.645 | 76.71 | 83.29 | 88.14 | -434.398 eV | 0.53% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.620 | 8.779 | 15.054 | 103.99 | 96.46 | 92.07 | -436.180 eV | 6.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.760 | 8.535 | 15.293 | 105.43 | 93.69 | 92.34 | -55906.526 kJ/mol | 6.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.830 | 8.882 | 15.377 | 73.76 | 85.03 | 87.66 | -434.347 eV | 2.05% | 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.