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) | 15.315 | 7.970 | 20.367 | 90.00 | 93.72 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 15.258 | 7.959 | 20.302 | 90.00 | 93.87 | 90.00 | -1617.325 eV | 0.15% | Download CIF |
| MACE-OFF | P21/c (14) | 15.045 | 7.759 | 19.716 | 90.00 | 93.60 | 90.00 | -186643.890 kJ/mol | 1.28% | Download CIF |
| UMA | P21/c (14) | 15.360 | 7.935 | 20.263 | 90.00 | 93.56 | 90.00 | -1608.844 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.086 | 7.938 | 19.899 | 90.00 | 99.01 | 90.00 | -1617.206 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.101 | 7.753 | 19.760 | 90.00 | 98.95 | 90.00 | -186643.744 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.177 | 7.893 | 20.215 | 90.00 | 98.88 | 90.00 | -1608.608 eV | 0.91% | 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.