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) | 9.453 | 6.044 | 27.080 | 90.00 | 94.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.362 | 5.902 | 26.493 | 90.00 | 96.16 | 90.00 | -996.702 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 9.094 | 5.807 | 26.604 | 90.00 | 97.18 | 90.00 | -124379.919 kJ/mol | 1.81% | Download CIF |
| UMA Best | P21/c (14) | 9.452 | 6.041 | 27.090 | 90.00 | 94.81 | 90.00 | -990.492 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.278 | 5.947 | 26.286 | 90.00 | 98.77 | 90.00 | -996.732 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.157 | 5.735 | 26.740 | 90.00 | 97.28 | 90.00 | -124379.936 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.512 | 5.942 | 26.974 | 90.00 | 96.03 | 90.00 | -990.443 eV | 0.57% | 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.