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) | 8.583 | 6.528 | 10.861 | 90.00 | 106.89 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.464 | 6.311 | 10.553 | 90.00 | 108.36 | 90.00 | -386.478 eV | 1.39% | Download CIF |
| MACE-OFF | P21 (4) | 8.516 | 6.304 | 10.783 | 90.00 | 107.51 | 90.00 | -42273.663 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21 (4) | 8.558 | 6.525 | 10.832 | 90.00 | 107.01 | 90.00 | -385.266 eV | 0.11% | Download CIF |
| GAFF+MACE | P21 (4) | 8.442 | 6.709 | 10.059 | 90.00 | 107.75 | 90.00 | -386.354 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.596 | 6.682 | 10.142 | 90.00 | 106.50 | 90.00 | -42273.601 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21 (4) | 8.623 | 6.758 | 10.261 | 90.00 | 106.44 | 90.00 | -385.203 eV | 1.63% | 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.