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) | 9.520 | 9.771 | 10.966 | 97.99 | 96.48 | 90.25 | - | - | Download CIF |
| MACE | P-1 (2) | 9.537 | 9.840 | 11.065 | 98.03 | 95.79 | 90.93 | -708.718 eV | 0.43% | Download CIF |
| MACE-OFF | P-1 (2) | 8.956 | 9.062 | 12.662 | 104.94 | 104.05 | 97.28 | -125329.293 kJ/mol | 6.77% | Download CIF |
| UMA Best | P-1 (2) | 9.572 | 9.823 | 11.023 | 97.99 | 96.51 | 90.24 | -707.176 eV | 0.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.062 | 10.442 | 11.139 | 100.84 | 93.63 | 90.20 | -708.800 eV | 2.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.835 | 9.603 | 11.092 | 98.85 | 94.87 | 94.43 | -125328.918 kJ/mol | 2.29% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.622 | 10.048 | 10.738 | 82.12 | 84.54 | 88.25 | -707.149 eV | 3.75% | 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.