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) | 25.692 | 11.591 | 18.742 | 90.00 | 129.88 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.411 | 11.477 | 18.354 | 90.00 | 130.50 | 90.00 | -2806.230 eV | 0.75% | Download CIF |
| MACE-OFF | C2/c (15) | 25.561 | 11.490 | 18.451 | 90.00 | 130.17 | 90.00 | -299811.037 kJ/mol | 0.52% | Download CIF |
| UMA Best | C2/c (15) | 25.795 | 11.598 | 18.639 | 90.00 | 129.88 | 90.00 | -2794.383 eV | 0.17% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.079 | 11.695 | 18.030 | 90.00 | 129.90 | 90.00 | -2806.233 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.080 | 11.432 | 18.047 | 90.00 | 128.57 | 90.00 | -299810.897 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.445 | 11.531 | 18.310 | 90.00 | 128.36 | 90.00 | -2794.085 eV | 0.77% | 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.