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) | 10.294 | 12.671 | 15.696 | 91.32 | 98.78 | 93.28 | - | - | Download CIF |
| MACE | P-1 (2) | 10.428 | 12.256 | 14.868 | 87.91 | 78.83 | 88.02 | -1302.852 eV | 4.29% | Download CIF |
| MACE-OFF | P-1 (2) | 9.991 | 12.567 | 15.118 | 90.38 | 98.12 | 93.01 | -153136.670 kJ/mol | 1.42% | Download CIF |
| UMA Best | P-1 (2) | 10.292 | 12.688 | 15.694 | 91.23 | 98.76 | 93.23 | -1298.199 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.457 | 12.296 | 14.779 | 87.50 | 78.18 | 86.95 | -1302.864 eV | 4.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.962 | 12.848 | 14.836 | 91.09 | 100.79 | 93.83 | -153136.585 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.152 | 12.821 | 15.339 | 90.84 | 100.73 | 93.01 | -1297.969 eV | 1.06% | 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.