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 | P21/c (14) | 7.211 | 26.052 | 10.064 | 90.00 | 129.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.150 | 24.852 | 10.163 | 90.00 | 128.62 | 90.00 | -945.154 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 7.092 | 25.448 | 9.948 | 90.00 | 129.61 | 90.00 | -112052.049 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 7.214 | 26.059 | 10.069 | 90.00 | 129.69 | 90.00 | -942.025 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.319 | 24.675 | 10.196 | 90.00 | 129.80 | 90.00 | -944.987 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.243 | 25.672 | 9.922 | 90.00 | 131.47 | 90.00 | -112051.283 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.350 | 26.238 | 10.034 | 90.00 | 131.73 | 90.00 | -941.262 eV | 0.68% | 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.