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 | P2/c (13) | 16.939 | 10.248 | 14.056 | 90.00 | 102.47 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 16.700 | 10.219 | 13.795 | 90.00 | 101.98 | 90.00 | -1552.510 eV | 0.64% | Download CIF |
| MACE-OFF | P2/c (13) | 16.420 | 10.198 | 13.838 | 90.00 | 103.20 | 90.00 | -184515.299 kJ/mol | 0.92% | Download CIF |
| UMA Best | P2/c (13) | 16.833 | 10.267 | 14.013 | 90.00 | 102.30 | 90.00 | -1547.817 eV | 0.20% | Download CIF |
| GAFF+MACE | P2/c (13) | 16.608 | 10.204 | 13.719 | 90.00 | 102.30 | 90.00 | -1552.500 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 16.471 | 10.127 | 13.855 | 90.00 | 103.56 | 90.00 | -184515.287 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P2/c (13) | 16.743 | 10.173 | 14.242 | 90.00 | 103.59 | 90.00 | -1547.721 eV | 0.64% | 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.