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 | P21 (4) | 10.711 | 8.276 | 12.792 | 90.00 | 102.80 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.518 | 7.973 | 12.283 | 90.00 | 102.60 | 90.00 | -711.818 eV | 1.59% | Download CIF |
| MACE-OFF | P21 (4) | 10.573 | 8.135 | 12.218 | 90.00 | 102.52 | 90.00 | -94403.083 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21 (4) | 10.661 | 8.213 | 12.669 | 90.00 | 102.79 | 90.00 | -709.364 eV | 0.37% | Download CIF |
| GAFF+MACE | P21 (4) | 10.555 | 7.982 | 12.099 | 90.00 | 102.29 | 90.00 | -711.805 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.545 | 8.136 | 12.242 | 90.00 | 102.62 | 90.00 | -94403.083 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21 (4) | 10.707 | 8.193 | 12.661 | 90.00 | 103.28 | 90.00 | -709.213 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.