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) | 22.076 | 10.108 | 16.921 | 90.00 | 107.25 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.062 | 9.890 | 16.902 | 90.00 | 108.44 | 90.00 | -2425.666 eV | 0.50% | Download CIF |
| MACE-OFF | C2/c (15) | 21.760 | 9.852 | 16.517 | 90.00 | 109.19 | 90.00 | -266038.844 kJ/mol | 1.24% | Download CIF |
| UMA Best | C2/c (15) | 22.085 | 10.110 | 16.925 | 90.00 | 107.27 | 90.00 | -2417.556 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.989 | 9.886 | 17.042 | 90.00 | 109.08 | 90.00 | -2425.620 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.679 | 9.852 | 16.622 | 90.00 | 109.67 | 90.00 | -266038.843 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.123 | 10.030 | 16.943 | 90.00 | 108.85 | 90.00 | -2417.443 eV | 0.33% | 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.