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 | P1 (1) | 6.002 | 7.031 | 10.012 | 84.79 | 87.73 | 82.63 | - | - | Download CIF |
| MACE | P1 (1) | 5.985 | 6.674 | 9.936 | 85.33 | 87.06 | 82.09 | -247.851 eV | 1.18% | Download CIF |
| MACE-OFF | P1 (1) | 5.807 | 7.043 | 9.889 | 85.12 | 87.42 | 81.35 | -44987.541 kJ/mol | 0.95% | Download CIF |
| UMA | P1 (1) | 6.049 | 7.103 | 10.087 | 84.60 | 87.74 | 82.41 | -247.031 eV | 0.47% | Download CIF |
| GAFF+MACE Best | P1 (1) | 6.002 | 7.031 | 10.012 | 84.79 | 87.73 | 82.63 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.859 | 6.944 | 9.902 | 87.66 | 88.96 | 80.87 | -44987.483 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P1 (1) | 6.208 | 6.910 | 10.036 | 90.10 | 90.21 | 98.67 | -246.927 eV | 3.11% | 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.