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) | 6.109 | 8.318 | 20.963 | 98.69 | 98.21 | 94.78 | - | - | Download CIF |
| MACE | P-1 (2) | 5.910 | 8.095 | 21.052 | 79.37 | 82.37 | 86.40 | -707.383 eV | 5.09% | Download CIF |
| MACE-OFF | P-1 (2) | 5.921 | 8.152 | 20.503 | 98.97 | 97.48 | 93.93 | -80222.923 kJ/mol | 1.38% | Download CIF |
| UMA Best | P-1 (2) | 6.088 | 8.303 | 20.911 | 98.79 | 98.16 | 94.70 | -704.403 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.910 | 7.986 | 20.652 | 98.75 | 95.36 | 92.50 | -707.379 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.058 | 8.195 | 20.205 | 100.01 | 97.91 | 93.95 | -80222.849 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.171 | 8.322 | 20.563 | 99.95 | 98.04 | 94.65 | -704.309 eV | 0.64% | 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.