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) | 9.632 | 12.256 | 11.425 | 90.00 | 105.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.852 | 12.092 | 11.685 | 90.00 | 105.97 | 90.00 | -900.334 eV | 2.01% | Download CIF |
| MACE-OFF | P21/c (14) | 9.511 | 12.257 | 11.291 | 90.00 | 107.61 | 90.00 | -117684.306 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 9.612 | 12.267 | 11.414 | 90.00 | 106.16 | 90.00 | -897.035 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.118 | 12.205 | 10.565 | 90.00 | 106.36 | 90.00 | -900.281 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.148 | 12.268 | 9.605 | 90.00 | 106.72 | 90.00 | -117684.122 kJ/mol | 5.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.847 | 11.728 | 9.825 | 90.00 | 99.80 | 90.00 | -896.178 eV | 7.40% | 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.