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) | 7.155 | 7.173 | 23.765 | 92.97 | 91.58 | 110.25 | - | - | Download CIF |
| MACE | P-1 (2) | 6.880 | 7.047 | 22.939 | 93.26 | 93.37 | 109.33 | -764.530 eV | 1.79% | Download CIF |
| MACE-OFF | P-1 (2) | 6.979 | 6.994 | 23.080 | 92.21 | 93.34 | 109.94 | -74352.808 kJ/mol | 1.57% | Download CIF |
| UMA Best | P-1 (2) | 7.081 | 7.109 | 23.766 | 91.95 | 93.35 | 109.93 | -760.954 eV | 0.61% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.864 | 7.059 | 22.606 | 95.36 | 93.91 | 109.36 | -764.505 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.903 | 6.927 | 23.237 | 92.77 | 94.47 | 110.69 | -74352.808 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.041 | 7.046 | 23.752 | 93.26 | 92.99 | 111.45 | -760.924 eV | 0.84% | 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.