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) | 7.220 | 9.266 | 16.456 | 100.10 | 90.20 | 94.80 | - | - | Download CIF |
| MACE | P-1 (2) | 7.175 | 9.102 | 15.956 | 101.77 | 90.90 | 94.59 | -716.087 eV | 1.14% | Download CIF |
| MACE-OFF | P-1 (2) | 6.950 | 9.041 | 15.822 | 102.47 | 90.58 | 92.82 | -80934.037 kJ/mol | 2.11% | Download CIF |
| UMA Best | P-1 (2) | 7.217 | 9.241 | 16.245 | 101.38 | 90.50 | 94.29 | -711.965 eV | 0.46% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.244 | 9.098 | 15.997 | 104.15 | 93.31 | 94.95 | -716.100 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.922 | 8.915 | 16.155 | 102.52 | 91.44 | 92.63 | -80934.045 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.165 | 9.028 | 16.379 | 102.43 | 91.60 | 93.38 | -712.258 eV | 1.11% | 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.