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) | 7.385 | 15.226 | 12.878 | 90.00 | 93.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.511 | 14.839 | 12.911 | 90.00 | 93.08 | 90.00 | -969.843 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 7.083 | 14.809 | 12.643 | 90.00 | 93.35 | 90.00 | -89568.727 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21/c (14) | 7.386 | 15.235 | 12.891 | 90.00 | 93.32 | 90.00 | -967.085 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.411 | 14.737 | 12.926 | 90.00 | 96.85 | 90.00 | -969.236 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.256 | 14.707 | 12.686 | 90.00 | 102.52 | 90.00 | -89568.431 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.442 | 14.937 | 12.799 | 90.00 | 101.15 | 90.00 | -966.757 eV | 1.27% | 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.