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) | 4.481 | 5.362 | 5.870 | 100.79 | 93.66 | 101.18 | - | - | Download CIF |
| MACE | P-1 (2) | 4.144 | 5.225 | 5.424 | 99.14 | 97.46 | 99.40 | -94.424 eV | 3.61% | Download CIF |
| MACE-OFF | P-1 (2) | 4.332 | 5.295 | 5.806 | 99.78 | 94.79 | 99.47 | -11358.348 kJ/mol | 1.30% | Download CIF |
| UMA Best | P-1 (2) | 4.487 | 5.344 | 5.871 | 101.04 | 93.61 | 101.52 | -94.319 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.842 | 5.386 | 6.697 | 68.20 | 84.68 | 88.53 | -94.108 eV | 9.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.824 | 5.346 | 6.789 | 67.96 | 87.81 | 87.01 | -11358.270 kJ/mol | 10.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.928 | 5.373 | 6.983 | 112.62 | 92.13 | 95.16 | -94.235 eV | 7.05% | 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.