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) | 6.613 | 5.490 | 7.566 | 90.00 | 90.58 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.959 | 5.379 | 7.275 | 90.00 | 93.02 | 90.00 | -173.930 eV | 2.08% | Download CIF |
| MACE-OFF Best | P21 (4) | 6.552 | 5.419 | 7.295 | 90.00 | 90.62 | 90.00 | -31440.805 kJ/mol | 0.97% | Download CIF |
| UMA | P21 (4) | 6.597 | 5.712 | 7.724 | 90.00 | 91.16 | 90.00 | -173.658 eV | 1.12% | Download CIF |
| GAFF+MACE | P21 (4) | 7.045 | 5.277 | 7.265 | 90.00 | 93.94 | 90.00 | -173.953 eV | 2.71% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.591 | 5.401 | 7.217 | 90.00 | 90.06 | 90.00 | -31440.804 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21 (4) | 6.631 | 5.677 | 7.691 | 90.00 | 91.83 | 90.00 | -173.652 eV | 1.00% | 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.