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 | C2/c (15) | 21.810 | 6.089 | 15.229 | 90.00 | 125.74 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.026 | 5.733 | 14.802 | 90.00 | 125.16 | 90.00 | -1125.773 eV | 1.66% | Download CIF |
| MACE-OFF Best | C2/c (15) | 21.814 | 6.032 | 15.171 | 90.00 | 126.49 | 90.00 | -194762.211 kJ/mol | 0.29% | Download CIF |
| UMA | C2/c (15) | 21.954 | 6.176 | 15.345 | 90.00 | 125.67 | 90.00 | -1118.500 eV | 0.48% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.067 | 5.752 | 14.815 | 90.00 | 125.43 | 90.00 | -562.878 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.023 | 11.585 | 12.883 | 77.43 | 76.48 | 74.93 | -97380.877 kJ/mol | 36.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.163 | 11.540 | 12.954 | 77.63 | 76.24 | 74.51 | -559.215 eV | 36.53% | 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.