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) | 11.931 | 6.648 | 19.006 | 90.00 | 100.63 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.562 | 6.715 | 18.771 | 90.00 | 102.68 | 90.00 | -961.159 eV | 1.08% | Download CIF |
| MACE-OFF | P21 (4) | 11.700 | 6.528 | 18.764 | 90.00 | 102.55 | 90.00 | -122380.540 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21 (4) | 11.842 | 6.633 | 19.014 | 90.00 | 101.18 | 90.00 | -957.215 eV | 0.22% | Download CIF |
| GAFF+MACE | P21 (4) | 11.448 | 6.716 | 19.416 | 90.00 | 106.40 | 90.00 | -960.933 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.510 | 6.513 | 19.594 | 90.00 | 103.14 | 90.00 | -122380.533 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21 (4) | 11.553 | 6.596 | 19.924 | 90.00 | 104.09 | 90.00 | -956.962 eV | 1.78% | 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.