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 | C2/c (15) | 19.469 | 6.250 | 21.619 | 90.00 | 91.94 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 19.469 | 6.250 | 21.619 | 90.00 | 91.94 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | C2/c (15) | 18.996 | 6.078 | 20.453 | 90.00 | 92.02 | 90.00 | -147292.989 kJ/mol | 1.77% | Download CIF |
| UMA | C2/c (15) | 19.488 | 6.252 | 21.590 | 90.00 | 92.03 | 90.00 | -1766.362 eV | 0.05% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.538 | 5.936 | 21.226 | 90.00 | 95.07 | 90.00 | -1771.180 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.337 | 6.040 | 20.605 | 90.00 | 91.25 | 90.00 | -147292.759 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.637 | 6.020 | 21.326 | 90.00 | 91.38 | 90.00 | -1766.283 eV | 1.03% | 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.