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) | 13.832 | 7.458 | 12.148 | 90.00 | 114.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.514 | 7.602 | 11.752 | 90.00 | 114.89 | 90.00 | -767.356 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 13.774 | 7.274 | 11.934 | 90.00 | 114.43 | 90.00 | -105107.592 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 13.796 | 7.465 | 12.079 | 90.00 | 114.24 | 90.00 | -764.765 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.869 | 7.297 | 11.383 | 90.00 | 110.49 | 90.00 | -767.183 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.062 | 7.123 | 11.532 | 90.00 | 110.91 | 90.00 | -105107.623 kJ/mol | 2.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.210 | 7.248 | 11.675 | 90.00 | 112.76 | 90.00 | -764.609 eV | 1.75% | 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.