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) | 7.286 | 12.155 | 15.188 | 90.00 | 92.78 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 6.980 | 11.974 | 15.557 | 90.00 | 90.50 | 90.00 | -943.588 eV | 1.56% | Download CIF |
| MACE-OFF | C2/c (15) | 7.240 | 12.053 | 15.137 | 90.00 | 92.73 | 90.00 | -119271.739 kJ/mol | 0.31% | Download CIF |
| UMA Best | C2/c (15) | 7.265 | 12.099 | 15.127 | 90.00 | 92.56 | 90.00 | -939.088 eV | 0.21% | Download CIF |
| GAFF+MACE | C2/c (15) | 6.860 | 12.000 | 15.852 | 90.00 | 92.51 | 90.00 | -943.628 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 7.405 | 12.027 | 14.654 | 90.00 | 95.50 | 90.00 | -119271.738 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | C2/c (15) | 7.259 | 12.144 | 15.089 | 90.00 | 92.07 | 90.00 | -939.078 eV | 0.25% | 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.