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) | 20.911 | 10.466 | 15.941 | 90.00 | 105.06 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 20.560 | 10.197 | 15.889 | 90.00 | 107.04 | 90.00 | -2175.309 eV | 0.95% | Download CIF |
| MACE-OFF | C2 (5) | 20.297 | 10.303 | 15.418 | 90.00 | 102.87 | 90.00 | -253846.237 kJ/mol | 1.50% | Download CIF |
| UMA Best | C2 (5) | 20.908 | 10.466 | 15.939 | 90.00 | 105.06 | 90.00 | -2165.660 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 20.837 | 10.499 | 15.637 | 90.00 | 108.29 | 90.00 | -2175.536 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 20.817 | 10.352 | 15.346 | 90.00 | 105.65 | 90.00 | -253845.955 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | C2 (5) | 21.031 | 10.427 | 15.799 | 90.00 | 105.93 | 90.00 | -2165.431 eV | 0.39% | 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.