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) | 9.912 | 12.014 | 14.606 | 85.88 | 76.73 | 76.37 | - | - | Download CIF |
| MACE | P-1 (2) | 9.754 | 12.169 | 14.092 | 83.69 | 74.55 | 76.42 | -1104.030 eV | 1.48% | Download CIF |
| MACE-OFF | P-1 (2) | 9.517 | 11.891 | 14.126 | 87.02 | 77.76 | 76.19 | -108482.935 kJ/mol | 1.60% | Download CIF |
| UMA Best | P-1 (2) | 9.764 | 11.869 | 14.433 | 86.06 | 76.71 | 76.22 | -1098.144 eV | 0.68% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.806 | 12.017 | 14.208 | 83.67 | 73.28 | 76.81 | -1104.022 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.670 | 11.380 | 14.349 | 87.54 | 74.92 | 79.10 | -108482.967 kJ/mol | 2.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.858 | 11.556 | 14.641 | 86.08 | 74.02 | 78.26 | -1098.087 eV | 1.21% | 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.