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) | 7.792 | 9.266 | 14.110 | 108.22 | 92.45 | 95.32 | - | - | Download CIF |
| MACE | P-1 (2) | 7.661 | 9.181 | 13.698 | 109.14 | 90.70 | 96.95 | -644.779 eV | 1.32% | Download CIF |
| MACE-OFF | P-1 (2) | 7.774 | 9.010 | 13.893 | 108.75 | 92.23 | 96.09 | -73709.365 kJ/mol | 0.90% | Download CIF |
| UMA Best | P-1 (2) | 7.805 | 9.285 | 14.144 | 108.26 | 92.41 | 95.33 | -642.261 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.647 | 9.263 | 13.394 | 72.28 | 85.21 | 83.29 | -644.811 eV | 6.27% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.731 | 9.099 | 13.760 | 72.68 | 84.22 | 84.84 | -73709.338 kJ/mol | 5.87% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.798 | 9.363 | 14.078 | 72.00 | 84.79 | 85.67 | -642.235 eV | 5.18% | 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.