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) | 9.712 | 9.958 | 11.016 | 71.49 | 66.51 | 62.48 | - | - | Download CIF |
| MACE | P-1 (2) | 9.668 | 9.796 | 11.056 | 70.91 | 65.20 | 63.45 | -583.294 eV | 0.67% | Download CIF |
| MACE-OFF | P-1 (2) | 9.494 | 9.749 | 10.670 | 72.44 | 67.50 | 62.77 | -66456.319 kJ/mol | 1.45% | Download CIF |
| UMA Best | P-1 (2) | 9.717 | 9.965 | 11.018 | 71.52 | 66.54 | 62.50 | -583.233 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.453 | 9.925 | 11.102 | 64.51 | 72.54 | 64.14 | -583.298 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.670 | 9.683 | 10.622 | 67.75 | 72.19 | 62.78 | -66456.305 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.799 | 9.876 | 10.881 | 67.00 | 71.48 | 62.67 | -583.197 eV | 1.38% | 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.