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) | 29.892 | 7.199 | 16.764 | 90.00 | 123.19 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 29.879 | 7.195 | 16.775 | 90.00 | 123.20 | 90.00 | -1988.008 eV | 0.03% | Download CIF |
| MACE-OFF | C2/c (15) | 29.395 | 7.103 | 16.530 | 90.00 | 122.50 | 90.00 | -216218.236 kJ/mol | 0.80% | Download CIF |
| UMA Best | C2/c (15) | 29.896 | 7.200 | 16.767 | 90.00 | 123.19 | 90.00 | -1980.861 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 30.093 | 7.234 | 14.382 | 90.00 | 109.64 | 90.00 | -1988.294 eV | 3.81% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 29.839 | 6.979 | 14.073 | 90.00 | 108.00 | 90.00 | -216217.654 kJ/mol | 4.62% | Download CIF |
| GAFF+UMA | C2/c (15) | 30.435 | 7.066 | 14.266 | 90.00 | 107.54 | 90.00 | -1979.944 eV | 4.55% | 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.