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) | 10.070 | 6.747 | 11.122 | 90.00 | 106.53 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.748 | 6.492 | 10.712 | 90.00 | 106.21 | 90.00 | -445.948 eV | 1.81% | Download CIF |
| MACE-OFF | P21 (4) | 9.882 | 6.592 | 10.481 | 90.00 | 107.19 | 90.00 | -53007.642 kJ/mol | 1.72% | Download CIF |
| UMA Best | P21 (4) | 9.970 | 6.680 | 10.937 | 90.00 | 106.57 | 90.00 | -443.786 eV | 0.61% | Download CIF |
| GAFF+MACE | P21 (4) | 9.461 | 6.517 | 10.685 | 90.00 | 104.61 | 90.00 | -445.938 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.675 | 6.608 | 10.573 | 90.00 | 105.92 | 90.00 | -53007.624 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P21 (4) | 9.722 | 6.767 | 10.832 | 90.00 | 104.78 | 90.00 | -443.763 eV | 1.22% | 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.