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) | 7.040 | 7.327 | 17.412 | 89.66 | 82.56 | 76.17 | - | - | Download CIF |
| MACE | P-1 (2) | 6.859 | 7.290 | 16.781 | 86.02 | 85.87 | 71.29 | -576.287 eV | 2.21% | Download CIF |
| MACE-OFF | P-1 (2) | 6.811 | 7.163 | 17.177 | 89.17 | 82.97 | 75.68 | -66466.557 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 7.036 | 7.308 | 17.410 | 89.72 | 82.62 | 76.03 | -575.096 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.932 | 7.660 | 16.443 | 83.94 | 79.44 | 65.96 | -576.461 eV | 3.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.110 | 7.250 | 16.540 | 81.92 | 89.26 | 68.21 | -66466.476 kJ/mol | 3.25% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.306 | 7.360 | 16.877 | 88.98 | 83.69 | 68.41 | -575.015 eV | 2.10% | 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.