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) | 32.300 | 8.400 | 15.099 | 90.00 | 114.26 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 32.805 | 8.090 | 14.892 | 90.00 | 116.19 | 90.00 | -2381.189 eV | 1.28% | Download CIF |
| MACE-OFF | C2/c (15) | 32.161 | 8.153 | 14.661 | 90.00 | 115.28 | 90.00 | -282199.745 kJ/mol | 1.14% | Download CIF |
| UMA Best | C2/c (15) | 32.296 | 8.367 | 15.052 | 90.00 | 115.24 | 90.00 | -2371.990 eV | 0.21% | Download CIF |
| GAFF+MACE | C2/c (15) | 32.848 | 8.081 | 14.882 | 90.00 | 116.14 | 90.00 | -2381.195 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 32.171 | 8.138 | 14.696 | 90.00 | 115.16 | 90.00 | -282199.737 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | C2/c (15) | 32.392 | 8.272 | 15.042 | 90.00 | 115.08 | 90.00 | -2371.932 eV | 0.44% | 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.