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 (5) | 21.230 | 4.782 | 16.450 | 90.00 | 96.88 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 21.181 | 4.476 | 16.223 | 90.00 | 95.08 | 90.00 | -1073.097 eV | 1.50% | Download CIF |
| MACE-OFF | C2 (5) | 21.099 | 4.458 | 16.090 | 90.00 | 95.30 | 90.00 | -118706.741 kJ/mol | 1.74% | Download CIF |
| UMA Best | C2 (5) | 21.115 | 4.660 | 16.322 | 90.00 | 96.46 | 90.00 | -1070.110 eV | 0.68% | Download CIF |
| GAFF+MACE | C2 (5) | 21.126 | 4.489 | 16.207 | 90.00 | 95.15 | 90.00 | -1073.090 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 20.925 | 4.535 | 16.031 | 90.00 | 95.67 | 90.00 | -118706.722 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | C2 (5) | 21.063 | 4.660 | 16.262 | 90.00 | 95.78 | 90.00 | -1070.064 eV | 0.85% | 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.