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) | 5.368 | 7.550 | 17.553 | 92.36 | 90.36 | 98.86 | - | - | Download CIF |
| MACE | P-1 (2) | 5.458 | 7.358 | 17.293 | 93.23 | 91.95 | 99.81 | -477.509 eV | 1.27% | Download CIF |
| MACE-OFF | P-1 (2) | 5.506 | 6.941 | 17.384 | 89.50 | 87.61 | 81.70 | -49761.185 kJ/mol | 4.04% | Download CIF |
| UMA Best | P-1 (2) | 5.485 | 7.545 | 17.696 | 92.06 | 91.15 | 97.97 | -475.762 eV | 0.69% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.823 | 7.107 | 16.461 | 83.28 | 87.85 | 77.94 | -477.568 eV | 6.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.013 | 6.885 | 16.386 | 100.87 | 90.19 | 102.83 | -49761.145 kJ/mol | 5.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.146 | 7.120 | 16.742 | 78.11 | 84.56 | 77.80 | -475.767 eV | 7.94% | 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.