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) | 9.210 | 9.591 | 10.284 | 98.45 | 101.49 | 111.56 | - | - | Download CIF |
| MACE | P-1 (2) | 8.519 | 9.918 | 10.386 | 101.78 | 100.21 | 111.56 | -539.431 eV | 2.41% | Download CIF |
| MACE-OFF | P-1 (2) | 9.046 | 9.101 | 9.240 | 88.76 | 70.71 | 62.15 | -61477.085 kJ/mol | 11.16% | Download CIF |
| UMA | P-1 (2) | 9.035 | 9.701 | 10.272 | 101.38 | 102.58 | 111.51 | -537.111 eV | 0.90% | Download CIF |
| GAFF+MACE Best | P-1 (2) | 9.213 | 9.542 | 10.054 | 95.98 | 102.10 | 112.81 | -538.877 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.078 | 9.375 | 10.058 | 99.87 | 100.81 | 111.83 | -62103.767 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.203 | 9.466 | 10.542 | 97.15 | 103.50 | 113.14 | -536.749 eV | 1.10% | 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.