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 | C2/c (15) | 16.283 | 8.827 | 16.508 | 90.00 | 117.53 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.800 | 8.514 | 14.936 | 90.00 | 96.99 | 90.00 | -1343.039 eV | 4.57% | Download CIF |
| MACE-OFF | C2/c (15) | 15.935 | 8.183 | 16.155 | 90.00 | 119.20 | 90.00 | -141157.798 kJ/mol | 2.08% | Download CIF |
| UMA Best | C2/c (15) | 16.271 | 8.622 | 16.307 | 90.00 | 117.97 | 90.00 | -1337.187 eV | 0.64% | Download CIF |
| GAFF+MACE | C2/c (15) | 15.868 | 8.134 | 16.108 | 90.00 | 111.73 | 90.00 | -1341.755 eV | 2.67% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 15.863 | 8.040 | 16.039 | 90.00 | 112.74 | 90.00 | -141157.504 kJ/mol | 2.83% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.980 | 8.314 | 16.168 | 90.00 | 112.36 | 90.00 | -1336.820 eV | 2.10% | 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.