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) | 7.862 | 8.123 | 13.285 | 75.63 | 74.17 | 70.76 | - | - | Download CIF |
| MACE | P-1 (2) | 7.956 | 8.059 | 12.946 | 78.26 | 74.07 | 70.77 | -504.935 eV | 1.01% | Download CIF |
| MACE-OFF | P-1 (2) | 7.833 | 8.101 | 13.242 | 75.43 | 73.86 | 70.60 | -67374.858 kJ/mol | 0.22% | Download CIF |
| UMA Best | P-1 (2) | 7.871 | 8.133 | 13.292 | 75.63 | 74.16 | 70.76 | -503.365 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.979 | 8.124 | 12.835 | 78.51 | 74.23 | 70.14 | -504.929 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.833 | 8.189 | 13.182 | 75.83 | 74.56 | 66.20 | -67374.979 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.008 | 8.221 | 13.229 | 75.38 | 73.71 | 67.79 | -503.287 eV | 0.92% | 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.