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) | 8.604 | 8.783 | 12.468 | 79.28 | 76.53 | 63.16 | - | - | Download CIF |
| MACE | P-1 (2) | 8.494 | 8.548 | 12.326 | 76.47 | 79.29 | 64.40 | -528.212 eV | 1.48% | Download CIF |
| MACE-OFF | P-1 (2) | 8.073 | 8.540 | 12.258 | 79.75 | 77.86 | 64.59 | -60227.645 kJ/mol | 2.07% | Download CIF |
| UMA Best | P-1 (2) | 8.554 | 8.748 | 12.440 | 79.45 | 76.57 | 63.30 | -526.432 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.346 | 8.550 | 12.379 | 79.77 | 80.93 | 66.23 | -528.175 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.883 | 8.687 | 12.244 | 79.73 | 81.08 | 63.67 | -60227.630 kJ/mol | 2.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.967 | 8.994 | 12.329 | 92.38 | 100.13 | 114.80 | -526.378 eV | 10.00% | 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.