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 | C2/c (15) | 22.704 | 10.330 | 14.808 | 90.00 | 105.79 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.737 | 10.178 | 15.048 | 90.00 | 103.46 | 90.00 | -2295.846 eV | 1.44% | Download CIF |
| MACE-OFF | C2/c (15) | 22.287 | 10.167 | 14.170 | 90.00 | 104.81 | 90.00 | -261284.863 kJ/mol | 1.38% | Download CIF |
| UMA Best | C2/c (15) | 22.708 | 10.332 | 14.808 | 90.00 | 105.78 | 90.00 | -2286.982 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.700 | 10.092 | 15.417 | 90.00 | 103.90 | 90.00 | -2296.743 eV | 2.72% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.448 | 10.155 | 14.058 | 90.00 | 104.65 | 90.00 | -261284.861 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.877 | 10.289 | 14.614 | 90.00 | 105.10 | 90.00 | -2286.923 eV | 0.47% | 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.