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/c (14) | 13.083 | 10.418 | 12.435 | 90.00 | 101.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.160 | 10.532 | 11.859 | 90.00 | 102.87 | 90.00 | -1136.500 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 12.800 | 10.018 | 12.146 | 90.00 | 102.12 | 90.00 | -118968.085 kJ/mol | 1.43% | Download CIF |
| UMA | P21/c (14) | 13.052 | 10.366 | 12.274 | 90.00 | 101.76 | 90.00 | -1130.108 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.162 | 10.533 | 11.856 | 90.00 | 102.87 | 90.00 | -1136.500 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.831 | 10.007 | 12.242 | 90.00 | 102.55 | 90.00 | -118968.042 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 13.064 | 10.371 | 12.394 | 90.00 | 101.92 | 90.00 | -1130.078 eV | 0.18% | 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.