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) | 6.929 | 7.327 | 15.741 | 94.20 | 96.19 | 116.05 | - | - | Download CIF |
| MACE | P-1 (2) | 6.890 | 7.289 | 15.407 | 93.94 | 96.76 | 115.93 | -473.239 eV | 0.62% | Download CIF |
| MACE-OFF | P-1 (2) | 6.855 | 6.999 | 15.610 | 94.62 | 96.70 | 117.35 | -58033.196 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 6.938 | 7.327 | 15.763 | 94.22 | 96.18 | 116.05 | -471.894 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.874 | 7.334 | 15.400 | 96.51 | 95.62 | 117.11 | -473.224 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.823 | 7.072 | 15.587 | 96.34 | 94.95 | 118.06 | -58033.185 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.937 | 7.316 | 15.799 | 96.77 | 93.93 | 117.80 | -471.876 eV | 0.71% | 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.