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) | 16.052 | 8.044 | 24.095 | 90.00 | 101.39 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 15.262 | 7.715 | 23.777 | 90.00 | 98.65 | 90.00 | -2005.731 eV | 1.98% | Download CIF |
| MACE-OFF | C2/c (15) | 15.988 | 7.950 | 24.034 | 90.00 | 101.55 | 90.00 | -275059.972 kJ/mol | 0.32% | Download CIF |
| UMA Best | C2/c (15) | 16.170 | 8.072 | 24.182 | 90.00 | 101.21 | 90.00 | -1992.456 eV | 0.26% | Download CIF |
| GAFF+MACE | C2/c (15) | 15.334 | 7.703 | 23.687 | 90.00 | 98.75 | 90.00 | -2005.386 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 16.041 | 7.920 | 23.908 | 90.00 | 101.20 | 90.00 | -275060.029 kJ/mol | 0.42% | Download CIF |
| GAFF+UMA | C2/c (15) | 16.217 | 8.036 | 24.116 | 90.00 | 100.28 | 90.00 | -1992.274 eV | 0.31% | 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.