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) | 33.983 | 6.148 | 20.293 | 90.00 | 118.34 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 33.025 | 6.149 | 20.209 | 90.00 | 117.28 | 90.00 | -2530.765 eV | 0.64% | Download CIF |
| MACE-OFF | C2/c (15) | 33.869 | 6.116 | 19.861 | 90.00 | 118.35 | 90.00 | -286481.891 kJ/mol | 0.50% | Download CIF |
| UMA Best | C2/c (15) | 33.994 | 6.150 | 20.296 | 90.00 | 118.34 | 90.00 | -2519.900 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 33.500 | 5.917 | 20.750 | 90.00 | 118.07 | 90.00 | -2530.615 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 34.533 | 5.815 | 20.551 | 90.00 | 119.93 | 90.00 | -286481.935 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | C2/c (15) | 34.879 | 5.910 | 20.926 | 90.00 | 119.39 | 90.00 | -2519.765 eV | 1.70% | 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.