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) | 8.380 | 13.491 | 15.104 | 105.73 | 94.76 | 91.27 | - | - | Download CIF |
| MACE | P-1 (2) | 8.093 | 13.668 | 14.460 | 106.78 | 94.05 | 92.50 | -1109.848 eV | 1.77% | Download CIF |
| MACE-OFF | P-1 (2) | 7.949 | 13.469 | 14.335 | 75.28 | 84.09 | 89.91 | -102750.926 kJ/mol | 5.67% | Download CIF |
| UMA Best | P-1 (2) | 8.381 | 13.502 | 15.110 | 105.73 | 94.77 | 91.25 | -1107.444 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.245 | 13.524 | 14.152 | 103.58 | 94.34 | 91.15 | -1109.700 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.054 | 13.409 | 14.024 | 77.22 | 83.92 | 89.22 | -102750.939 kJ/mol | 5.78% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.242 | 13.616 | 14.630 | 104.40 | 95.59 | 91.75 | -1107.342 eV | 1.19% | 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.