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) | 9.902 | 7.736 | 10.960 | 90.00 | 109.76 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.474 | 7.608 | 10.358 | 90.00 | 111.16 | 90.00 | -516.118 eV | 2.04% | Download CIF |
| MACE-OFF | P21 (4) | 9.566 | 7.162 | 10.487 | 90.00 | 101.29 | 90.00 | -63593.431 kJ/mol | 3.31% | Download CIF |
| UMA Best | P21 (4) | 9.894 | 7.743 | 10.950 | 90.00 | 109.66 | 90.00 | -512.688 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 9.531 | 7.521 | 10.596 | 90.00 | 112.62 | 90.00 | -516.100 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.710 | 7.795 | 10.381 | 90.00 | 109.53 | 90.00 | -64352.036 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21 (4) | 9.789 | 7.739 | 10.837 | 90.00 | 109.92 | 90.00 | -512.542 eV | 0.40% | 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.