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) | 21.992 | 7.122 | 15.779 | 90.00 | 96.76 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.659 | 7.116 | 15.540 | 90.00 | 96.48 | 90.00 | -1598.188 eV | 0.54% | Download CIF |
| MACE-OFF | C2/c (15) | 21.724 | 6.936 | 15.596 | 90.00 | 96.89 | 90.00 | -195111.185 kJ/mol | 0.85% | Download CIF |
| UMA Best | C2/c (15) | 22.001 | 7.122 | 15.784 | 90.00 | 96.77 | 90.00 | -1594.098 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.450 | 7.123 | 15.580 | 90.00 | 96.86 | 90.00 | -1598.160 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.622 | 6.923 | 15.659 | 90.00 | 97.04 | 90.00 | -195111.158 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.672 | 7.007 | 15.937 | 90.00 | 97.16 | 90.00 | -1593.969 eV | 0.72% | 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.