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) | 8.125 | 10.053 | 10.461 | 87.51 | 74.90 | 69.29 | - | - | Download CIF |
| MACE | P-1 (2) | 7.974 | 10.030 | 10.359 | 86.94 | 74.67 | 67.73 | -531.039 eV | 0.73% | Download CIF |
| MACE-OFF | P-1 (2) | 8.133 | 9.945 | 10.416 | 88.29 | 74.36 | 69.81 | -67077.504 kJ/mol | 0.44% | Download CIF |
| UMA Best | P-1 (2) | 8.141 | 10.093 | 10.513 | 87.39 | 74.77 | 69.28 | -528.051 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.920 | 10.137 | 10.336 | 84.76 | 75.31 | 68.08 | -530.945 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.092 | 9.686 | 10.500 | 88.31 | 73.92 | 73.00 | -67077.489 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.164 | 10.036 | 10.503 | 85.18 | 75.22 | 69.93 | -527.965 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.