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 | P21/c (14) | 13.646 | 7.744 | 10.612 | 90.00 | 91.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.242 | 7.680 | 10.366 | 90.00 | 90.42 | 90.00 | -714.234 eV | 1.40% | Download CIF |
| MACE-OFF | P21/c (14) | 13.616 | 7.474 | 10.509 | 90.00 | 91.91 | 90.00 | -99957.397 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 13.740 | 7.775 | 10.772 | 90.00 | 92.02 | 90.00 | -707.919 eV | 0.44% | Download CIF |
| GAFF+MACE | Pbcn (60) | 7.558 | 10.381 | 14.430 | 90.00 | 90.00 | 90.00 | -714.227 eV | 19.29% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 6.840 | 10.749 | 14.884 | 90.00 | 90.00 | 90.00 | -99956.975 kJ/mol | 21.67% | Download CIF |
| GAFF+UMA | Pbcn (60) | 7.250 | 10.944 | 14.681 | 90.00 | 90.00 | 90.00 | -707.983 eV | 21.27% | 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.