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) | 4.282 | 7.065 | 20.333 | 89.98 | 88.40 | 83.93 | - | - | Download CIF |
| MACE Best | P-1 (2) | 4.269 | 7.024 | 20.199 | 89.93 | 88.04 | 84.24 | -406.304 eV | 0.32% | Download CIF |
| MACE-OFF | P-1 (2) | 4.244 | 7.010 | 20.233 | 89.65 | 89.18 | 83.82 | -53542.644 kJ/mol | 0.47% | Download CIF |
| UMA | P-1 (2) | 4.319 | 7.087 | 20.652 | 90.03 | 91.45 | 95.86 | -406.979 eV | 1.85% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.646 | 6.693 | 18.855 | 90.30 | 90.49 | 93.18 | -406.418 eV | 4.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.247 | 6.974 | 20.087 | 89.49 | 89.41 | 85.32 | -53542.645 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.419 | 6.991 | 20.524 | 90.56 | 91.83 | 94.44 | -406.969 eV | 2.21% | 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.