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) | 10.989 | 7.718 | 11.376 | 90.00 | 115.77 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.090 | 7.373 | 11.274 | 90.00 | 115.90 | 90.00 | -559.198 eV | 1.06% | Download CIF |
| MACE-OFF | P21 (4) | 10.727 | 7.545 | 10.920 | 90.00 | 113.87 | 90.00 | -71384.629 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21 (4) | 10.957 | 7.698 | 11.337 | 90.00 | 115.69 | 90.00 | -557.041 eV | 0.16% | Download CIF |
| GAFF+MACE | P21 (4) | 10.879 | 7.576 | 11.011 | 90.00 | 114.59 | 90.00 | -559.106 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.518 | 7.731 | 10.678 | 90.00 | 112.77 | 90.00 | -71384.590 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P21 (4) | 10.615 | 7.903 | 10.931 | 90.00 | 113.71 | 90.00 | -556.940 eV | 1.81% | 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.