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) | 6.043 | 10.138 | 15.059 | 79.71 | 81.95 | 76.49 | - | - | Download CIF |
| MACE | P-1 (2) | 6.013 | 10.089 | 14.199 | 81.07 | 83.55 | 77.26 | -597.152 eV | 1.46% | Download CIF |
| MACE-OFF | P-1 (2) | 5.934 | 9.953 | 14.543 | 78.51 | 83.64 | 75.73 | -58470.335 kJ/mol | 1.51% | Download CIF |
| UMA Best | P-1 (2) | 6.046 | 10.145 | 15.067 | 79.70 | 81.98 | 76.47 | -594.060 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.136 | 10.104 | 13.790 | 81.50 | 84.10 | 78.07 | -597.164 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.019 | 9.937 | 14.378 | 80.70 | 82.05 | 76.03 | -58470.276 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.204 | 9.994 | 14.795 | 81.77 | 80.29 | 76.14 | -593.912 eV | 1.35% | 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.