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) | 5.349 | 7.607 | 10.688 | 90.00 | 101.18 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.145 | 7.347 | 10.400 | 90.00 | 102.35 | 90.00 | -285.257 eV | 1.76% | Download CIF |
| MACE-OFF | P21 (4) | 5.165 | 7.340 | 10.550 | 90.00 | 103.10 | 90.00 | -40370.964 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21 (4) | 5.345 | 7.610 | 10.652 | 90.00 | 100.91 | 90.00 | -284.270 eV | 0.10% | Download CIF |
| GAFF+MACE | P21 (4) | 5.094 | 7.292 | 10.477 | 90.00 | 102.39 | 90.00 | -285.257 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.063 | 7.306 | 10.632 | 90.00 | 101.79 | 90.00 | -40370.956 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21 (4) | 5.308 | 7.530 | 10.746 | 90.00 | 99.28 | 90.00 | -284.213 eV | 0.56% | 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.