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) | 6.031 | 8.098 | 9.922 | 90.91 | 93.41 | 109.26 | - | - | Download CIF |
| MACE | P-1 (2) | 6.024 | 8.695 | 9.753 | 91.86 | 93.45 | 109.19 | -299.177 eV | 1.63% | Download CIF |
| MACE-OFF | P-1 (2) | 5.873 | 7.951 | 9.757 | 90.35 | 93.22 | 109.03 | -40138.588 kJ/mol | 1.11% | Download CIF |
| UMA Best | P-1 (2) | 6.040 | 8.105 | 9.938 | 90.81 | 93.53 | 109.27 | -299.076 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.912 | 8.574 | 9.420 | 89.64 | 72.57 | 84.52 | -299.217 eV | 6.49% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.852 | 7.759 | 9.840 | 90.17 | 92.32 | 110.53 | -40138.591 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.969 | 8.037 | 9.939 | 90.72 | 93.29 | 110.56 | -299.076 eV | 0.48% | 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.