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) | 5.906 | 7.750 | 42.123 | 87.00 | 89.31 | 86.21 | - | - | Download CIF |
| MACE | P-1 (2) | 5.697 | 7.648 | 42.608 | 89.83 | 86.59 | 88.28 | -1345.782 eV | 1.71% | Download CIF |
| MACE-OFF | P-1 (2) | 5.869 | 7.539 | 41.200 | 94.78 | 90.77 | 93.62 | -123254.593 kJ/mol | 2.47% | Download CIF |
| UMA Best | P-1 (2) | 5.909 | 7.752 | 42.152 | 86.97 | 89.26 | 86.20 | -1342.648 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.562 | 7.708 | 43.280 | 89.65 | 87.15 | 88.61 | -1345.601 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.742 | 7.500 | 42.121 | 86.11 | 87.74 | 87.93 | -123254.481 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.685 | 7.764 | 43.573 | 89.93 | 88.18 | 87.97 | -1342.565 eV | 1.77% | 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.