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 | P-1 (2) | 9.859 | 10.831 | 11.314 | 88.64 | 69.45 | 75.31 | - | - | Download CIF |
| MACE | P-1 (2) | 9.777 | 10.617 | 11.213 | 89.78 | 68.31 | 77.70 | -745.571 eV | 1.05% | Download CIF |
| MACE-OFF | P-1 (2) | 9.665 | 10.725 | 11.042 | 88.69 | 69.71 | 75.34 | -80975.855 kJ/mol | 0.93% | Download CIF |
| UMA Best | P-1 (2) | 9.863 | 10.838 | 11.317 | 88.61 | 69.45 | 75.31 | -741.653 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.192 | 10.370 | 11.205 | 87.24 | 65.49 | 73.97 | -745.602 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.057 | 10.260 | 11.464 | 85.60 | 70.28 | 70.44 | -80975.734 kJ/mol | 2.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.236 | 10.382 | 11.578 | 85.76 | 69.65 | 70.90 | -741.452 eV | 2.41% | 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.