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) | 8.373 | 14.238 | 15.576 | 115.67 | 93.95 | 99.79 | - | - | Download CIF |
| MACE | P-1 (2) | 8.856 | 13.959 | 14.153 | 111.93 | 102.15 | 97.00 | -1065.257 eV | 4.17% | Download CIF |
| MACE-OFF | P-1 (2) | 8.005 | 13.983 | 15.233 | 114.30 | 96.06 | 97.37 | -136735.556 kJ/mol | 1.94% | Download CIF |
| UMA Best | P-1 (2) | 8.369 | 14.241 | 15.582 | 115.53 | 94.02 | 99.74 | -1063.898 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.814 | 14.075 | 14.117 | 112.15 | 101.76 | 97.13 | -1065.180 eV | 3.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.907 | 14.085 | 15.541 | 115.08 | 96.07 | 97.66 | -136735.382 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.113 | 14.365 | 15.788 | 115.89 | 94.29 | 99.15 | -1063.847 eV | 1.00% | 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.