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) | 6.500 | 8.266 | 9.409 | 113.98 | 90.39 | 101.82 | - | - | Download CIF |
| MACE | P-1 (2) | 6.109 | 8.176 | 8.987 | 106.53 | 93.71 | 103.53 | -312.148 eV | 3.09% | Download CIF |
| MACE-OFF | P-1 (2) | 6.301 | 7.938 | 9.045 | 67.82 | 89.22 | 77.15 | -29195.451 kJ/mol | 8.48% | Download CIF |
| UMA Best | P-1 (2) | 6.481 | 8.248 | 9.384 | 113.90 | 90.29 | 101.83 | -310.896 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.365 | 7.697 | 8.801 | 107.92 | 91.01 | 101.31 | -311.925 eV | 3.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.382 | 7.885 | 9.065 | 68.25 | 89.40 | 78.77 | -29195.405 kJ/mol | 8.14% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.571 | 8.081 | 9.319 | 67.63 | 89.49 | 79.23 | -310.865 eV | 7.18% | 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.