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 | Cc (9) | 6.049 | 23.320 | 8.506 | 90.00 | 96.80 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 5.965 | 23.135 | 8.509 | 90.00 | 94.96 | 90.00 | -779.333 eV | 0.54% | Download CIF |
| MACE-OFF | Cc (9) | 6.063 | 23.409 | 7.932 | 90.00 | 96.95 | 90.00 | -88947.982 kJ/mol | 1.24% | Download CIF |
| UMA Best | Cc (9) | 6.052 | 23.342 | 8.507 | 90.00 | 96.81 | 90.00 | -777.171 eV | 0.02% | Download CIF |
| GAFF+MACE | Cc (9) | 5.852 | 23.103 | 8.847 | 90.00 | 94.98 | 90.00 | -779.357 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 6.029 | 23.459 | 7.938 | 90.00 | 97.07 | 90.00 | -88947.983 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | Cc (9) | 5.946 | 23.603 | 8.536 | 90.00 | 97.75 | 90.00 | -777.141 eV | 0.63% | 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.