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) | 3.795 | 7.056 | 16.983 | 83.75 | 85.88 | 81.42 | - | - | Download CIF |
| MACE | P-1 (2) | 3.910 | 6.852 | 17.318 | 83.84 | 84.63 | 81.33 | -297.661 eV | 1.45% | Download CIF |
| MACE-OFF | P-1 (2) | 4.168 | 6.711 | 15.326 | 92.17 | 91.37 | 96.25 | -35824.820 kJ/mol | 6.74% | Download CIF |
| UMA Best | P-1 (2) | 3.839 | 7.092 | 17.104 | 83.80 | 85.53 | 81.18 | -296.558 eV | 0.45% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.053 | 6.694 | 17.525 | 98.02 | 94.39 | 97.07 | -297.568 eV | 6.08% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.144 | 6.300 | 16.590 | 95.48 | 90.36 | 101.48 | -35824.406 kJ/mol | 7.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.922 | 6.760 | 17.702 | 95.95 | 93.58 | 98.62 | -296.510 eV | 5.40% | 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.